USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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 14 LYS NZ :NH3+ -115:sc= -2.42! (180deg=-0.419) USER MOD Set 1.2: A 18 HIS : no HE2:sc= -2.23 K(o=-6.7,f=-9.9!) USER MOD Set 1.3: A 22 ASN : amide:sc= -2.03! K(o=-6.7!,f=-3.7) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.337 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -1.15! C(o=-1.1!,f=-0.87!) USER MOD Single : A 11 HIS : no HD1:sc= -1.87! C(o=-1.9!,f=-2.9!) USER MOD Single : A 15 HIS : no HD1:sc= -1.32 X(o=-1.3,f=-1.7) USER MOD Single : A 23 HIS : no HD1:sc= -2.8! C(o=-2.8!,f=-1.5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.492 19.052 13.721 1.00 0.00 N ATOM 2 CA GLY A 1 56.586 19.395 12.831 1.00 0.00 C ATOM 3 C GLY A 1 56.121 19.554 11.397 1.00 0.00 C ATOM 4 O GLY A 1 56.396 18.707 10.547 1.00 0.00 O ATOM 0 H1 GLY A 1 55.852 18.952 14.692 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.774 19.804 13.694 1.00 0.00 H new ATOM 0 H3 GLY A 1 55.065 18.154 13.416 1.00 0.00 H new ATOM 0 HA2 GLY A 1 57.050 20.322 13.167 1.00 0.00 H new ATOM 0 HA3 GLY A 1 57.351 18.620 12.881 1.00 0.00 H new ATOM 10 N TRP A 2 55.413 20.645 11.128 1.00 0.00 N ATOM 11 CA TRP A 2 54.910 20.907 9.784 1.00 0.00 C ATOM 12 C TRP A 2 54.142 19.700 9.256 1.00 0.00 C ATOM 13 O TRP A 2 53.766 18.808 10.017 1.00 0.00 O ATOM 14 CB TRP A 2 56.074 21.225 8.844 1.00 0.00 C ATOM 15 CG TRP A 2 56.852 22.380 9.385 1.00 0.00 C ATOM 16 CD1 TRP A 2 57.867 22.285 10.277 1.00 0.00 C ATOM 17 CD2 TRP A 2 56.698 23.799 9.089 1.00 0.00 C ATOM 18 NE1 TRP A 2 58.350 23.554 10.548 1.00 0.00 N ATOM 19 CE2 TRP A 2 57.665 24.523 9.844 1.00 0.00 C ATOM 20 CE3 TRP A 2 55.821 24.527 8.245 1.00 0.00 C ATOM 21 CZ2 TRP A 2 57.760 25.924 9.765 1.00 0.00 C ATOM 22 CZ3 TRP A 2 55.913 25.937 8.164 1.00 0.00 C ATOM 23 CH2 TRP A 2 56.881 26.633 8.923 1.00 0.00 C ATOM 0 H TRP A 2 55.175 21.358 11.817 1.00 0.00 H new ATOM 0 HA TRP A 2 54.235 21.762 9.828 1.00 0.00 H new ATOM 0 HB2 TRP A 2 56.721 20.354 8.742 1.00 0.00 H new ATOM 0 HB3 TRP A 2 55.697 21.461 7.849 1.00 0.00 H new ATOM 0 HD1 TRP A 2 58.240 21.367 10.707 1.00 0.00 H new ATOM 0 HE1 TRP A 2 59.118 23.749 11.190 1.00 0.00 H new ATOM 0 HE3 TRP A 2 55.079 24.003 7.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 58.502 26.452 10.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 55.241 26.483 7.519 1.00 0.00 H new ATOM 0 HH2 TRP A 2 56.947 27.709 8.857 1.00 0.00 H new ATOM 34 N GLY A 3 53.914 19.679 7.947 1.00 0.00 N ATOM 35 CA GLY A 3 53.194 18.583 7.327 1.00 0.00 C ATOM 36 C GLY A 3 53.253 18.654 5.815 1.00 0.00 C ATOM 37 O GLY A 3 52.585 17.889 5.120 1.00 0.00 O ATOM 0 H GLY A 3 54.218 20.407 7.301 1.00 0.00 H new ATOM 0 HA2 GLY A 3 53.615 17.635 7.663 1.00 0.00 H new ATOM 0 HA3 GLY A 3 52.154 18.602 7.651 1.00 0.00 H new ATOM 41 N SER A 4 54.057 19.581 5.304 1.00 0.00 N ATOM 42 CA SER A 4 54.196 19.745 3.862 1.00 0.00 C ATOM 43 C SER A 4 52.840 20.040 3.226 1.00 0.00 C ATOM 44 O SER A 4 52.016 20.753 3.799 1.00 0.00 O ATOM 45 CB SER A 4 54.797 18.476 3.249 1.00 0.00 C ATOM 46 OG SER A 4 55.264 18.765 1.937 1.00 0.00 O ATOM 0 H SER A 4 54.618 20.225 5.862 1.00 0.00 H new ATOM 0 HA SER A 4 54.861 20.586 3.668 1.00 0.00 H new ATOM 0 HB2 SER A 4 55.617 18.112 3.868 1.00 0.00 H new ATOM 0 HB3 SER A 4 54.048 17.685 3.215 1.00 0.00 H new ATOM 0 HG SER A 4 55.651 17.956 1.542 1.00 0.00 H new ATOM 52 N ILE A 5 52.613 19.483 2.040 1.00 0.00 N ATOM 53 CA ILE A 5 51.354 19.684 1.330 1.00 0.00 C ATOM 54 C ILE A 5 51.147 18.567 0.312 1.00 0.00 C ATOM 55 O ILE A 5 50.030 18.088 0.118 1.00 0.00 O ATOM 56 CB ILE A 5 51.341 21.042 0.598 1.00 0.00 C ATOM 57 CG1 ILE A 5 49.952 21.277 -0.013 1.00 0.00 C ATOM 58 CG2 ILE A 5 52.403 21.048 -0.509 1.00 0.00 C ATOM 59 CD1 ILE A 5 49.880 22.676 -0.639 1.00 0.00 C ATOM 0 H ILE A 5 53.283 18.890 1.551 1.00 0.00 H new ATOM 0 HA ILE A 5 50.549 19.673 2.064 1.00 0.00 H new ATOM 0 HB ILE A 5 51.565 21.838 1.308 1.00 0.00 H new ATOM 0 HG12 ILE A 5 49.747 20.520 -0.770 1.00 0.00 H new ATOM 0 HG13 ILE A 5 49.186 21.174 0.756 1.00 0.00 H new ATOM 0 HG21 ILE A 5 52.388 22.010 -1.022 1.00 0.00 H new ATOM 0 HG22 ILE A 5 53.387 20.886 -0.070 1.00 0.00 H new ATOM 0 HG23 ILE A 5 52.189 20.253 -1.223 1.00 0.00 H new ATOM 0 HD11 ILE A 5 48.891 22.832 -1.069 1.00 0.00 H new ATOM 0 HD12 ILE A 5 50.064 23.428 0.128 1.00 0.00 H new ATOM 0 HD13 ILE A 5 50.634 22.764 -1.421 1.00 0.00 H new ATOM 71 N PHE A 6 52.238 18.151 -0.328 1.00 0.00 N ATOM 72 CA PHE A 6 52.177 17.080 -1.319 1.00 0.00 C ATOM 73 C PHE A 6 52.185 15.721 -0.628 1.00 0.00 C ATOM 74 O PHE A 6 53.121 14.944 -0.786 1.00 0.00 O ATOM 75 CB PHE A 6 53.374 17.177 -2.270 1.00 0.00 C ATOM 76 CG PHE A 6 53.516 18.601 -2.760 1.00 0.00 C ATOM 77 CD1 PHE A 6 54.485 19.456 -2.186 1.00 0.00 C ATOM 78 CD2 PHE A 6 52.679 19.076 -3.793 1.00 0.00 C ATOM 79 CE1 PHE A 6 54.614 20.784 -2.647 1.00 0.00 C ATOM 80 CE2 PHE A 6 52.810 20.405 -4.253 1.00 0.00 C ATOM 81 CZ PHE A 6 53.777 21.258 -3.679 1.00 0.00 C ATOM 0 H PHE A 6 53.170 18.537 -0.179 1.00 0.00 H new ATOM 0 HA PHE A 6 51.254 17.186 -1.889 1.00 0.00 H new ATOM 0 HB2 PHE A 6 54.284 16.865 -1.758 1.00 0.00 H new ATOM 0 HB3 PHE A 6 53.236 16.503 -3.115 1.00 0.00 H new ATOM 0 HD1 PHE A 6 55.126 19.093 -1.396 1.00 0.00 H new ATOM 0 HD2 PHE A 6 51.939 18.423 -4.231 1.00 0.00 H new ATOM 0 HE1 PHE A 6 55.354 21.438 -2.209 1.00 0.00 H new ATOM 0 HE2 PHE A 6 52.170 20.768 -5.044 1.00 0.00 H new ATOM 0 HZ PHE A 6 53.876 22.274 -4.030 1.00 0.00 H new ATOM 91 N LYS A 7 51.132 15.448 0.139 1.00 0.00 N ATOM 92 CA LYS A 7 51.013 14.180 0.858 1.00 0.00 C ATOM 93 C LYS A 7 52.324 13.814 1.563 1.00 0.00 C ATOM 94 O LYS A 7 52.613 12.637 1.770 1.00 0.00 O ATOM 95 CB LYS A 7 50.610 13.055 -0.113 1.00 0.00 C ATOM 96 CG LYS A 7 49.621 13.594 -1.153 1.00 0.00 C ATOM 97 CD LYS A 7 48.413 14.220 -0.448 1.00 0.00 C ATOM 98 CE LYS A 7 47.305 14.488 -1.468 1.00 0.00 C ATOM 99 NZ LYS A 7 46.146 15.127 -0.785 1.00 0.00 N ATOM 0 H LYS A 7 50.349 16.087 0.279 1.00 0.00 H new ATOM 0 HA LYS A 7 50.240 14.297 1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 7 51.495 12.658 -0.611 1.00 0.00 H new ATOM 0 HB3 LYS A 7 50.158 12.231 0.439 1.00 0.00 H new ATOM 0 HG2 LYS A 7 50.111 14.337 -1.783 1.00 0.00 H new ATOM 0 HG3 LYS A 7 49.293 12.787 -1.808 1.00 0.00 H new ATOM 0 HD2 LYS A 7 48.049 13.552 0.333 1.00 0.00 H new ATOM 0 HD3 LYS A 7 48.705 15.150 0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 7 47.676 15.136 -2.262 1.00 0.00 H new ATOM 0 HE3 LYS A 7 46.995 13.555 -1.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 45.392 15.310 -1.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 45.788 14.493 -0.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 46.448 16.026 -0.357 1.00 0.00 H new ATOM 113 N HIS A 8 53.109 14.824 1.931 1.00 0.00 N ATOM 114 CA HIS A 8 54.380 14.580 2.612 1.00 0.00 C ATOM 115 C HIS A 8 55.210 13.540 1.860 1.00 0.00 C ATOM 116 O HIS A 8 56.201 13.026 2.379 1.00 0.00 O ATOM 117 CB HIS A 8 54.121 14.093 4.039 1.00 0.00 C ATOM 118 CG HIS A 8 55.431 13.939 4.763 1.00 0.00 C ATOM 119 ND1 HIS A 8 56.217 15.027 5.108 1.00 0.00 N ATOM 120 CD2 HIS A 8 56.105 12.831 5.213 1.00 0.00 C ATOM 121 CE1 HIS A 8 57.308 14.556 5.738 1.00 0.00 C ATOM 122 NE2 HIS A 8 57.290 13.223 5.828 1.00 0.00 N ATOM 0 H HIS A 8 52.892 15.808 1.772 1.00 0.00 H new ATOM 0 HA HIS A 8 54.937 15.516 2.640 1.00 0.00 H new ATOM 0 HB2 HIS A 8 53.483 14.802 4.566 1.00 0.00 H new ATOM 0 HB3 HIS A 8 53.590 13.141 4.019 1.00 0.00 H new ATOM 0 HD2 HIS A 8 55.767 11.811 5.106 1.00 0.00 H new ATOM 0 HE1 HIS A 8 58.101 15.179 6.124 1.00 0.00 H new ATOM 0 HE2 HIS A 8 57.994 12.622 6.256 1.00 0.00 H new ATOM 130 N GLY A 9 54.796 13.239 0.635 1.00 0.00 N ATOM 131 CA GLY A 9 55.492 12.269 -0.191 1.00 0.00 C ATOM 132 C GLY A 9 54.893 12.214 -1.581 1.00 0.00 C ATOM 133 O GLY A 9 55.509 11.711 -2.520 1.00 0.00 O ATOM 0 H GLY A 9 53.977 13.657 0.193 1.00 0.00 H new ATOM 0 HA2 GLY A 9 56.548 12.532 -0.256 1.00 0.00 H new ATOM 0 HA3 GLY A 9 55.436 11.284 0.273 1.00 0.00 H new ATOM 137 N ARG A 10 53.683 12.751 -1.694 1.00 0.00 N ATOM 138 CA ARG A 10 52.961 12.795 -2.963 1.00 0.00 C ATOM 139 C ARG A 10 52.587 11.402 -3.437 1.00 0.00 C ATOM 140 O ARG A 10 53.384 10.704 -4.064 1.00 0.00 O ATOM 141 CB ARG A 10 53.800 13.511 -4.032 1.00 0.00 C ATOM 142 CG ARG A 10 52.922 13.880 -5.234 1.00 0.00 C ATOM 143 CD ARG A 10 53.703 14.808 -6.167 1.00 0.00 C ATOM 144 NE ARG A 10 55.027 14.200 -6.479 1.00 0.00 N ATOM 145 CZ ARG A 10 55.935 14.900 -7.103 1.00 0.00 C ATOM 146 NH1 ARG A 10 55.721 15.303 -8.326 1.00 0.00 N ATOM 147 NH2 ARG A 10 57.056 15.197 -6.505 1.00 0.00 N ATOM 0 H ARG A 10 53.176 13.167 -0.913 1.00 0.00 H new ATOM 0 HA ARG A 10 52.039 13.354 -2.801 1.00 0.00 H new ATOM 0 HB2 ARG A 10 54.249 14.410 -3.610 1.00 0.00 H new ATOM 0 HB3 ARG A 10 54.618 12.867 -4.354 1.00 0.00 H new ATOM 0 HG2 ARG A 10 52.620 12.979 -5.768 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.010 14.371 -4.895 1.00 0.00 H new ATOM 0 HD2 ARG A 10 53.141 14.973 -7.086 1.00 0.00 H new ATOM 0 HD3 ARG A 10 53.840 15.782 -5.697 1.00 0.00 H new ATOM 0 HE ARG A 10 55.224 13.237 -6.205 1.00 0.00 H new ATOM 0 HH11 ARG A 10 54.845 15.071 -8.793 1.00 0.00 H new ATOM 0 HH12 ARG A 10 56.430 15.850 -8.814 1.00 0.00 H new ATOM 0 HH21 ARG A 10 57.223 14.882 -5.549 1.00 0.00 H new ATOM 0 HH22 ARG A 10 57.765 15.744 -6.993 1.00 0.00 H new ATOM 161 N HIS A 11 51.353 11.020 -3.138 1.00 0.00 N ATOM 162 CA HIS A 11 50.833 9.720 -3.535 1.00 0.00 C ATOM 163 C HIS A 11 51.502 8.600 -2.792 1.00 0.00 C ATOM 164 O HIS A 11 52.708 8.626 -2.546 1.00 0.00 O ATOM 165 CB HIS A 11 50.966 9.518 -5.050 1.00 0.00 C ATOM 166 CG HIS A 11 50.633 10.803 -5.758 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.937 11.829 -5.139 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.897 11.243 -7.032 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.807 12.826 -6.032 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.374 12.521 -7.203 1.00 0.00 N ATOM 0 H HIS A 11 50.691 11.596 -2.619 1.00 0.00 H new ATOM 0 HA HIS A 11 49.775 9.701 -3.274 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.980 9.206 -5.298 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.298 8.724 -5.382 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.429 10.682 -7.786 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.305 13.760 -5.828 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.415 13.100 -8.042 1.00 0.00 H new ATOM 178 N ALA A 12 50.648 7.636 -2.449 1.00 0.00 N ATOM 179 CA ALA A 12 50.988 6.431 -1.707 1.00 0.00 C ATOM 180 C ALA A 12 51.383 6.760 -0.299 1.00 0.00 C ATOM 181 O ALA A 12 50.946 6.117 0.652 1.00 0.00 O ATOM 182 CB ALA A 12 52.110 5.832 -2.295 1.00 0.00 C ATOM 0 H ALA A 12 49.659 7.679 -2.693 1.00 0.00 H new ATOM 0 HA ALA A 12 50.115 5.779 -1.717 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.371 4.928 -1.744 1.00 0.00 H new ATOM 0 HB2 ALA A 12 51.884 5.574 -3.330 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.949 6.527 -2.269 1.00 0.00 H new ATOM 188 N ALA A 13 52.020 7.940 -0.159 1.00 0.00 N ATOM 189 CA ALA A 13 52.129 8.455 1.150 1.00 0.00 C ATOM 190 C ALA A 13 50.626 8.594 1.374 1.00 0.00 C ATOM 191 O ALA A 13 50.118 8.984 2.425 1.00 0.00 O ATOM 192 CB ALA A 13 52.845 9.797 1.184 1.00 0.00 C ATOM 0 H ALA A 13 52.432 8.498 -0.907 1.00 0.00 H new ATOM 0 HA ALA A 13 52.696 7.873 1.877 1.00 0.00 H new ATOM 0 HB1 ALA A 13 52.904 10.152 2.213 1.00 0.00 H new ATOM 0 HB2 ALA A 13 53.851 9.683 0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 13 52.293 10.519 0.582 1.00 0.00 H new ATOM 198 N LYS A 14 49.942 8.145 0.244 1.00 0.00 N ATOM 199 CA LYS A 14 48.491 8.074 0.144 1.00 0.00 C ATOM 200 C LYS A 14 48.003 6.636 0.032 1.00 0.00 C ATOM 201 O LYS A 14 48.763 5.702 0.188 1.00 0.00 O ATOM 202 CB LYS A 14 48.145 8.734 -1.169 1.00 0.00 C ATOM 203 CG LYS A 14 46.637 9.096 -1.291 1.00 0.00 C ATOM 204 CD LYS A 14 46.465 10.445 -2.007 1.00 0.00 C ATOM 205 CE LYS A 14 44.991 10.657 -2.359 1.00 0.00 C ATOM 206 NZ LYS A 14 44.161 10.529 -1.128 1.00 0.00 N ATOM 0 H LYS A 14 50.420 7.832 -0.601 1.00 0.00 H new ATOM 0 HA LYS A 14 48.042 8.535 1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.740 9.640 -1.281 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.420 8.068 -1.987 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.113 8.315 -1.842 1.00 0.00 H new ATOM 0 HG3 LYS A 14 46.187 9.144 -0.300 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.816 11.255 -1.367 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.072 10.467 -2.912 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.851 11.642 -2.804 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.675 9.924 -3.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.537 9.702 -1.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.781 10.410 -0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.585 11.386 -1.007 1.00 0.00 H new ATOM 220 N HIS A 15 46.711 6.505 -0.296 1.00 0.00 N ATOM 221 CA HIS A 15 46.054 5.210 -0.497 1.00 0.00 C ATOM 222 C HIS A 15 46.609 4.143 0.427 1.00 0.00 C ATOM 223 O HIS A 15 46.436 2.953 0.178 1.00 0.00 O ATOM 224 CB HIS A 15 46.230 4.762 -1.950 1.00 0.00 C ATOM 225 CG HIS A 15 45.841 5.885 -2.871 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.757 6.509 -3.704 1.00 0.00 N ATOM 227 CD2 HIS A 15 44.639 6.509 -3.101 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.097 7.460 -4.390 1.00 0.00 C ATOM 229 NE2 HIS A 15 44.804 7.503 -4.061 1.00 0.00 N ATOM 0 H HIS A 15 46.089 7.302 -0.430 1.00 0.00 H new ATOM 0 HA HIS A 15 44.997 5.338 -0.266 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.265 4.472 -2.130 1.00 0.00 H new ATOM 0 HB3 HIS A 15 45.614 3.885 -2.148 1.00 0.00 H new ATOM 0 HD2 HIS A 15 43.708 6.265 -2.611 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.558 8.110 -5.119 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.090 8.130 -4.433 1.00 0.00 H new ATOM 237 N ILE A 16 47.265 4.590 1.485 1.00 0.00 N ATOM 238 CA ILE A 16 47.852 3.709 2.458 1.00 0.00 C ATOM 239 C ILE A 16 48.609 4.511 3.448 1.00 0.00 C ATOM 240 O ILE A 16 48.429 4.399 4.661 1.00 0.00 O ATOM 241 CB ILE A 16 48.723 2.592 1.802 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.576 1.861 2.857 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.654 3.175 0.709 1.00 0.00 C ATOM 244 CD1 ILE A 16 48.668 1.256 3.933 1.00 0.00 C ATOM 0 H ILE A 16 47.401 5.581 1.686 1.00 0.00 H new ATOM 0 HA ILE A 16 47.053 3.179 2.977 1.00 0.00 H new ATOM 0 HB ILE A 16 48.036 1.881 1.342 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.164 1.076 2.382 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.281 2.556 3.313 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.248 2.373 0.271 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.052 3.647 -0.068 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.318 3.916 1.154 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.277 0.741 4.676 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.099 2.050 4.418 1.00 0.00 H new ATOM 0 HD13 ILE A 16 47.981 0.547 3.472 1.00 0.00 H new ATOM 256 N GLY A 17 49.362 5.386 2.918 1.00 0.00 N ATOM 257 CA GLY A 17 50.070 6.319 3.735 1.00 0.00 C ATOM 258 C GLY A 17 49.029 7.281 4.246 1.00 0.00 C ATOM 259 O GLY A 17 49.249 8.019 5.206 1.00 0.00 O ATOM 0 H GLY A 17 49.515 5.488 1.915 1.00 0.00 H new ATOM 0 HA2 GLY A 17 50.575 5.814 4.558 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.837 6.839 3.161 1.00 0.00 H new ATOM 263 N HIS A 18 47.844 7.225 3.595 1.00 0.00 N ATOM 264 CA HIS A 18 46.712 8.062 4.001 1.00 0.00 C ATOM 265 C HIS A 18 45.866 7.300 5.027 1.00 0.00 C ATOM 266 O HIS A 18 45.510 7.848 6.067 1.00 0.00 O ATOM 267 CB HIS A 18 45.840 8.436 2.768 1.00 0.00 C ATOM 268 CG HIS A 18 46.154 9.835 2.287 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.248 10.578 1.545 1.00 0.00 N ATOM 270 CD2 HIS A 18 47.262 10.635 2.434 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.819 11.765 1.277 1.00 0.00 C ATOM 272 NE2 HIS A 18 47.047 11.853 1.796 1.00 0.00 N ATOM 0 H HIS A 18 47.657 6.616 2.799 1.00 0.00 H new ATOM 0 HA HIS A 18 47.090 8.983 4.446 1.00 0.00 H new ATOM 0 HB2 HIS A 18 46.017 7.723 1.963 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.784 8.366 3.030 1.00 0.00 H new ATOM 0 HD1 HIS A 18 44.317 10.278 1.255 1.00 0.00 H new ATOM 0 HD2 HIS A 18 48.162 10.360 2.964 1.00 0.00 H new ATOM 0 HE1 HIS A 18 45.343 12.552 0.711 1.00 0.00 H new ATOM 280 N ALA A 19 45.551 6.032 4.720 1.00 0.00 N ATOM 281 CA ALA A 19 44.741 5.203 5.623 1.00 0.00 C ATOM 282 C ALA A 19 44.241 3.961 4.886 1.00 0.00 C ATOM 283 O ALA A 19 43.335 3.276 5.358 1.00 0.00 O ATOM 284 CB ALA A 19 43.544 6.006 6.158 1.00 0.00 C ATOM 0 H ALA A 19 45.842 5.563 3.862 1.00 0.00 H new ATOM 0 HA ALA A 19 45.363 4.896 6.463 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.954 5.378 6.825 1.00 0.00 H new ATOM 0 HB2 ALA A 19 43.905 6.877 6.705 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.923 6.333 5.324 1.00 0.00 H new ATOM 290 N ALA A 20 44.819 3.688 3.723 1.00 0.00 N ATOM 291 CA ALA A 20 44.405 2.538 2.930 1.00 0.00 C ATOM 292 C ALA A 20 42.935 2.679 2.557 1.00 0.00 C ATOM 293 O ALA A 20 42.328 1.768 1.993 1.00 0.00 O ATOM 294 CB ALA A 20 44.635 1.249 3.711 1.00 0.00 C ATOM 0 H ALA A 20 45.570 4.242 3.311 1.00 0.00 H new ATOM 0 HA ALA A 20 45.001 2.497 2.018 1.00 0.00 H new ATOM 0 HB1 ALA A 20 44.322 0.397 3.108 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.694 1.153 3.952 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.054 1.274 4.633 1.00 0.00 H new ATOM 300 N VAL A 21 42.371 3.843 2.884 1.00 0.00 N ATOM 301 CA VAL A 21 40.968 4.140 2.598 1.00 0.00 C ATOM 302 C VAL A 21 40.829 5.607 2.205 1.00 0.00 C ATOM 303 O VAL A 21 39.765 6.034 1.765 1.00 0.00 O ATOM 304 CB VAL A 21 40.094 3.876 3.841 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.613 4.134 3.513 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.281 2.420 4.288 1.00 0.00 C ATOM 0 H VAL A 21 42.870 4.600 3.351 1.00 0.00 H new ATOM 0 HA VAL A 21 40.638 3.496 1.783 1.00 0.00 H new ATOM 0 HB VAL A 21 40.396 4.549 4.644 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.006 3.944 4.398 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.485 5.170 3.200 1.00 0.00 H new ATOM 0 HG13 VAL A 21 38.298 3.470 2.708 1.00 0.00 H new ATOM 0 HG21 VAL A 21 39.665 2.227 5.167 1.00 0.00 H new ATOM 0 HG22 VAL A 21 39.982 1.751 3.481 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.329 2.247 4.534 1.00 0.00 H new ATOM 316 N ASN A 22 41.935 6.350 2.383 1.00 0.00 N ATOM 317 CA ASN A 22 42.029 7.792 2.075 1.00 0.00 C ATOM 318 C ASN A 22 42.034 8.602 3.366 1.00 0.00 C ATOM 319 O ASN A 22 42.725 9.615 3.474 1.00 0.00 O ATOM 320 CB ASN A 22 40.887 8.290 1.173 1.00 0.00 C ATOM 321 CG ASN A 22 41.229 9.684 0.637 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.258 10.644 1.382 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.490 9.837 -0.633 1.00 0.00 N ATOM 0 H ASN A 22 42.804 5.962 2.751 1.00 0.00 H new ATOM 0 HA ASN A 22 42.962 7.932 1.530 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.735 7.598 0.345 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.954 8.324 1.735 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.718 10.761 -0.999 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.466 9.032 -1.259 1.00 0.00 H new ATOM 330 N HIS A 23 41.258 8.144 4.342 1.00 0.00 N ATOM 331 CA HIS A 23 41.176 8.827 5.629 1.00 0.00 C ATOM 332 C HIS A 23 40.394 7.976 6.632 1.00 0.00 C ATOM 333 O HIS A 23 40.807 6.866 6.967 1.00 0.00 O ATOM 334 CB HIS A 23 40.501 10.192 5.454 1.00 0.00 C ATOM 335 CG HIS A 23 40.536 10.936 6.760 1.00 0.00 C ATOM 336 ND1 HIS A 23 41.725 11.281 7.383 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.535 11.406 7.574 1.00 0.00 C ATOM 338 CE1 HIS A 23 41.414 11.929 8.520 1.00 0.00 C ATOM 339 NE2 HIS A 23 40.093 12.032 8.685 1.00 0.00 N ATOM 0 H HIS A 23 40.679 7.307 4.268 1.00 0.00 H new ATOM 0 HA HIS A 23 42.185 8.978 6.013 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.012 10.767 4.681 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.470 10.061 5.125 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.477 11.305 7.382 1.00 0.00 H new ATOM 0 HE1 HIS A 23 42.144 12.318 9.215 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.599 12.475 9.460 1.00 0.00 H new ATOM 347 N TYR A 24 39.267 8.500 7.108 1.00 0.00 N ATOM 348 CA TYR A 24 38.444 7.772 8.070 1.00 0.00 C ATOM 349 C TYR A 24 39.293 7.281 9.238 1.00 0.00 C ATOM 350 O TYR A 24 38.856 6.441 10.024 1.00 0.00 O ATOM 351 CB TYR A 24 37.773 6.581 7.385 1.00 0.00 C ATOM 352 CG TYR A 24 36.837 7.080 6.310 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.334 7.366 5.019 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.465 7.261 6.593 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.460 7.834 4.013 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.591 7.729 5.588 1.00 0.00 C ATOM 357 CZ TYR A 24 35.089 8.015 4.298 1.00 0.00 C ATOM 358 OH TYR A 24 34.236 8.482 3.317 1.00 0.00 O ATOM 0 H TYR A 24 38.905 9.417 6.846 1.00 0.00 H new ATOM 0 HA TYR A 24 37.679 8.448 8.453 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.528 5.926 6.950 1.00 0.00 H new ATOM 0 HB3 TYR A 24 37.222 5.990 8.117 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.383 7.227 4.801 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.084 7.041 7.579 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.840 8.053 3.026 1.00 0.00 H new ATOM 0 HE2 TYR A 24 33.542 7.868 5.806 1.00 0.00 H new ATOM 0 HH TYR A 24 33.327 8.548 3.678 1.00 0.00 H new ATOM 368 N LEU A 25 40.507 7.809 9.344 1.00 0.00 N ATOM 369 CA LEU A 25 41.409 7.416 10.420 1.00 0.00 C ATOM 370 C LEU A 25 42.631 8.333 10.446 1.00 0.00 C ATOM 371 O LEU A 25 42.511 9.536 10.679 1.00 0.00 O ATOM 372 CB LEU A 25 41.840 5.952 10.221 1.00 0.00 C ATOM 373 CG LEU A 25 42.970 5.567 11.196 1.00 0.00 C ATOM 374 CD1 LEU A 25 42.598 5.965 12.632 1.00 0.00 C ATOM 375 CD2 LEU A 25 43.192 4.051 11.126 1.00 0.00 C ATOM 0 H LEU A 25 40.887 8.505 8.703 1.00 0.00 H new ATOM 0 HA LEU A 25 40.891 7.508 11.375 1.00 0.00 H new ATOM 0 HB2 LEU A 25 40.984 5.294 10.374 1.00 0.00 H new ATOM 0 HB3 LEU A 25 42.176 5.805 9.194 1.00 0.00 H new ATOM 0 HG LEU A 25 43.882 6.093 10.914 1.00 0.00 H new ATOM 0 HD11 LEU A 25 43.406 5.686 13.308 1.00 0.00 H new ATOM 0 HD12 LEU A 25 42.439 7.042 12.681 1.00 0.00 H new ATOM 0 HD13 LEU A 25 41.684 5.449 12.927 1.00 0.00 H new ATOM 0 HD21 LEU A 25 43.990 3.768 11.812 1.00 0.00 H new ATOM 0 HD22 LEU A 25 42.273 3.535 11.405 1.00 0.00 H new ATOM 0 HD23 LEU A 25 43.471 3.771 10.110 1.00 0.00 H new TER 387 LEU A 25