USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 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 Single : A 1 GLY N :NH3+ -118:sc= 0.0861 (180deg=0) USER MOD Single : A 4 SER OG : rot -38:sc= 0.257 USER MOD Single : A 7 LYS NZ :NH3+ 175:sc= 0.862 (180deg=0.603) USER MOD Single : A 8 HIS : no HD1:sc= -0.0761 X(o=-0.076,f=-0.048) USER MOD Single : A 11 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.14) USER MOD Single : A 14 LYS NZ :NH3+ 167:sc=-0.00935 (180deg=-0.211) USER MOD Single : A 15 HIS : no HD1:sc= -0.621 X(o=-0.62,f=-0.13) USER MOD Single : A 18 HIS : no HD1:sc= -1.09 K(o=-1.1,f=-0.17) USER MOD Single : A 22 ASN : amide:sc= -8.67! C(o=-8.7!,f=-2.6!) USER MOD Single : A 23 HIS : no HD1:sc= -1.66 K(o=-1.7,f=-0.57) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 62.864 19.565 -7.901 1.00 0.00 N ATOM 2 CA GLY A 1 63.826 19.748 -6.829 1.00 0.00 C ATOM 3 C GLY A 1 63.640 18.728 -5.722 1.00 0.00 C ATOM 4 O GLY A 1 62.714 17.920 -5.758 1.00 0.00 O ATOM 0 H1 GLY A 1 63.366 19.342 -8.784 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.222 18.783 -7.661 1.00 0.00 H new ATOM 0 H3 GLY A 1 62.314 20.439 -8.027 1.00 0.00 H new ATOM 0 HA2 GLY A 1 64.836 19.668 -7.230 1.00 0.00 H new ATOM 0 HA3 GLY A 1 63.725 20.752 -6.418 1.00 0.00 H new ATOM 10 N TRP A 2 64.528 18.768 -4.733 1.00 0.00 N ATOM 11 CA TRP A 2 64.453 17.837 -3.612 1.00 0.00 C ATOM 12 C TRP A 2 64.330 16.401 -4.114 1.00 0.00 C ATOM 13 O TRP A 2 64.397 16.146 -5.317 1.00 0.00 O ATOM 14 CB TRP A 2 63.247 18.174 -2.732 1.00 0.00 C ATOM 15 CG TRP A 2 63.438 19.527 -2.122 1.00 0.00 C ATOM 16 CD1 TRP A 2 62.703 20.625 -2.420 1.00 0.00 C ATOM 17 CD2 TRP A 2 64.410 19.943 -1.119 1.00 0.00 C ATOM 18 NE1 TRP A 2 63.160 21.691 -1.664 1.00 0.00 N ATOM 19 CE2 TRP A 2 64.210 21.327 -0.846 1.00 0.00 C ATOM 20 CE3 TRP A 2 65.440 19.262 -0.421 1.00 0.00 C ATOM 21 CZ2 TRP A 2 65.005 22.013 0.088 1.00 0.00 C ATOM 22 CZ3 TRP A 2 66.243 19.950 0.520 1.00 0.00 C ATOM 23 CH2 TRP A 2 66.025 21.324 0.773 1.00 0.00 C ATOM 0 H TRP A 2 65.303 19.430 -4.685 1.00 0.00 H new ATOM 0 HA TRP A 2 65.368 17.930 -3.027 1.00 0.00 H new ATOM 0 HB2 TRP A 2 62.333 18.157 -3.326 1.00 0.00 H new ATOM 0 HB3 TRP A 2 63.133 17.423 -1.950 1.00 0.00 H new ATOM 0 HD1 TRP A 2 61.892 20.663 -3.132 1.00 0.00 H new ATOM 0 HE1 TRP A 2 62.768 22.632 -1.707 1.00 0.00 H new ATOM 0 HE3 TRP A 2 65.613 18.213 -0.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 64.835 23.062 0.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 67.025 19.423 1.047 1.00 0.00 H new ATOM 0 HH2 TRP A 2 66.640 21.845 1.491 1.00 0.00 H new ATOM 34 N GLY A 3 64.148 15.468 -3.187 1.00 0.00 N ATOM 35 CA GLY A 3 64.015 14.068 -3.548 1.00 0.00 C ATOM 36 C GLY A 3 62.786 13.820 -4.400 1.00 0.00 C ATOM 37 O GLY A 3 62.652 12.767 -5.023 1.00 0.00 O ATOM 0 H GLY A 3 64.090 15.657 -2.186 1.00 0.00 H new ATOM 0 HA2 GLY A 3 64.904 13.747 -4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 3 63.958 13.463 -2.643 1.00 0.00 H new ATOM 41 N SER A 4 61.887 14.799 -4.428 1.00 0.00 N ATOM 42 CA SER A 4 60.662 14.680 -5.212 1.00 0.00 C ATOM 43 C SER A 4 60.000 16.046 -5.372 1.00 0.00 C ATOM 44 O SER A 4 60.353 17.001 -4.682 1.00 0.00 O ATOM 45 CB SER A 4 59.695 13.716 -4.528 1.00 0.00 C ATOM 46 OG SER A 4 60.384 12.519 -4.192 1.00 0.00 O ATOM 0 H SER A 4 61.982 15.679 -3.920 1.00 0.00 H new ATOM 0 HA SER A 4 60.917 14.293 -6.199 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.280 14.175 -3.630 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.857 13.494 -5.189 1.00 0.00 H new ATOM 0 HG SER A 4 61.012 12.291 -4.909 1.00 0.00 H new ATOM 52 N ILE A 5 59.040 16.130 -6.288 1.00 0.00 N ATOM 53 CA ILE A 5 58.339 17.387 -6.531 1.00 0.00 C ATOM 54 C ILE A 5 57.376 17.693 -5.385 1.00 0.00 C ATOM 55 O ILE A 5 57.432 18.767 -4.786 1.00 0.00 O ATOM 56 CB ILE A 5 57.539 17.330 -7.853 1.00 0.00 C ATOM 57 CG1 ILE A 5 58.408 16.689 -8.943 1.00 0.00 C ATOM 58 CG2 ILE A 5 57.133 18.749 -8.279 1.00 0.00 C ATOM 59 CD1 ILE A 5 57.644 16.661 -10.273 1.00 0.00 C ATOM 0 H ILE A 5 58.732 15.351 -6.869 1.00 0.00 H new ATOM 0 HA ILE A 5 59.091 18.173 -6.600 1.00 0.00 H new ATOM 0 HB ILE A 5 56.638 16.733 -7.707 1.00 0.00 H new ATOM 0 HG12 ILE A 5 59.335 17.251 -9.058 1.00 0.00 H new ATOM 0 HG13 ILE A 5 58.684 15.676 -8.651 1.00 0.00 H new ATOM 0 HG21 ILE A 5 56.570 18.702 -9.211 1.00 0.00 H new ATOM 0 HG22 ILE A 5 56.514 19.199 -7.503 1.00 0.00 H new ATOM 0 HG23 ILE A 5 58.027 19.355 -8.426 1.00 0.00 H new ATOM 0 HD11 ILE A 5 58.268 16.204 -11.041 1.00 0.00 H new ATOM 0 HD12 ILE A 5 56.730 16.080 -10.155 1.00 0.00 H new ATOM 0 HD13 ILE A 5 57.391 17.679 -10.569 1.00 0.00 H new ATOM 71 N PHE A 6 56.494 16.741 -5.088 1.00 0.00 N ATOM 72 CA PHE A 6 55.521 16.917 -4.012 1.00 0.00 C ATOM 73 C PHE A 6 54.965 15.568 -3.565 1.00 0.00 C ATOM 74 O PHE A 6 54.077 15.502 -2.714 1.00 0.00 O ATOM 75 CB PHE A 6 54.374 17.814 -4.485 1.00 0.00 C ATOM 76 CG PHE A 6 53.625 17.134 -5.609 1.00 0.00 C ATOM 77 CD1 PHE A 6 53.950 17.421 -6.953 1.00 0.00 C ATOM 78 CD2 PHE A 6 52.598 16.211 -5.313 1.00 0.00 C ATOM 79 CE1 PHE A 6 53.249 16.785 -8.000 1.00 0.00 C ATOM 80 CE2 PHE A 6 51.897 15.575 -6.362 1.00 0.00 C ATOM 81 CZ PHE A 6 52.223 15.862 -7.706 1.00 0.00 C ATOM 0 H PHE A 6 56.433 15.846 -5.573 1.00 0.00 H new ATOM 0 HA PHE A 6 56.024 17.387 -3.167 1.00 0.00 H new ATOM 0 HB2 PHE A 6 53.696 18.021 -3.657 1.00 0.00 H new ATOM 0 HB3 PHE A 6 54.766 18.773 -4.824 1.00 0.00 H new ATOM 0 HD1 PHE A 6 54.735 18.127 -7.180 1.00 0.00 H new ATOM 0 HD2 PHE A 6 52.349 15.991 -4.285 1.00 0.00 H new ATOM 0 HE1 PHE A 6 53.498 17.005 -9.028 1.00 0.00 H new ATOM 0 HE2 PHE A 6 51.112 14.869 -6.136 1.00 0.00 H new ATOM 0 HZ PHE A 6 51.688 15.375 -8.508 1.00 0.00 H new ATOM 91 N LYS A 7 55.491 14.494 -4.144 1.00 0.00 N ATOM 92 CA LYS A 7 55.037 13.151 -3.798 1.00 0.00 C ATOM 93 C LYS A 7 55.292 12.874 -2.315 1.00 0.00 C ATOM 94 O LYS A 7 54.360 12.611 -1.556 1.00 0.00 O ATOM 95 CB LYS A 7 55.768 12.108 -4.661 1.00 0.00 C ATOM 96 CG LYS A 7 55.153 12.057 -6.068 1.00 0.00 C ATOM 97 CD LYS A 7 55.268 13.431 -6.745 1.00 0.00 C ATOM 98 CE LYS A 7 55.029 13.287 -8.250 1.00 0.00 C ATOM 99 NZ LYS A 7 55.001 14.637 -8.881 1.00 0.00 N ATOM 0 H LYS A 7 56.227 14.526 -4.850 1.00 0.00 H new ATOM 0 HA LYS A 7 53.966 13.082 -3.990 1.00 0.00 H new ATOM 0 HB2 LYS A 7 56.827 12.359 -4.728 1.00 0.00 H new ATOM 0 HB3 LYS A 7 55.702 11.126 -4.192 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.662 11.303 -6.669 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.106 11.761 -6.005 1.00 0.00 H new ATOM 0 HD2 LYS A 7 54.541 14.120 -6.316 1.00 0.00 H new ATOM 0 HD3 LYS A 7 56.255 13.855 -6.563 1.00 0.00 H new ATOM 0 HE2 LYS A 7 55.817 12.681 -8.698 1.00 0.00 H new ATOM 0 HE3 LYS A 7 54.087 12.770 -8.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 54.924 14.536 -9.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 54.183 15.171 -8.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 55.877 15.147 -8.648 1.00 0.00 H new ATOM 113 N HIS A 8 56.558 12.935 -1.914 1.00 0.00 N ATOM 114 CA HIS A 8 56.917 12.688 -0.520 1.00 0.00 C ATOM 115 C HIS A 8 56.456 13.842 0.364 1.00 0.00 C ATOM 116 O HIS A 8 57.267 14.644 0.830 1.00 0.00 O ATOM 117 CB HIS A 8 58.432 12.515 -0.391 1.00 0.00 C ATOM 118 CG HIS A 8 58.768 12.086 1.011 1.00 0.00 C ATOM 119 ND1 HIS A 8 58.529 10.799 1.468 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.322 12.764 2.070 1.00 0.00 C ATOM 121 CE1 HIS A 8 58.934 10.743 2.750 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.426 11.913 3.167 1.00 0.00 N ATOM 0 H HIS A 8 57.345 13.151 -2.526 1.00 0.00 H new ATOM 0 HA HIS A 8 56.420 11.774 -0.193 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.786 11.772 -1.105 1.00 0.00 H new ATOM 0 HB3 HIS A 8 58.938 13.451 -0.628 1.00 0.00 H new ATOM 0 HD2 HIS A 8 59.630 13.799 2.054 1.00 0.00 H new ATOM 0 HE1 HIS A 8 58.869 9.859 3.367 1.00 0.00 H new ATOM 0 HE2 HIS A 8 59.798 12.135 4.090 1.00 0.00 H new ATOM 130 N GLY A 9 55.148 13.918 0.592 1.00 0.00 N ATOM 131 CA GLY A 9 54.583 14.971 1.417 1.00 0.00 C ATOM 132 C GLY A 9 53.088 15.101 1.208 1.00 0.00 C ATOM 133 O GLY A 9 52.368 15.594 2.077 1.00 0.00 O ATOM 0 H GLY A 9 54.464 13.262 0.216 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.787 14.761 2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 9 55.068 15.918 1.181 1.00 0.00 H new ATOM 137 N ARG A 10 52.619 14.652 0.044 1.00 0.00 N ATOM 138 CA ARG A 10 51.195 14.711 -0.296 1.00 0.00 C ATOM 139 C ARG A 10 50.778 13.444 -1.031 1.00 0.00 C ATOM 140 O ARG A 10 49.739 13.409 -1.688 1.00 0.00 O ATOM 141 CB ARG A 10 50.917 15.926 -1.184 1.00 0.00 C ATOM 142 CG ARG A 10 51.125 17.214 -0.386 1.00 0.00 C ATOM 143 CD ARG A 10 50.897 18.419 -1.301 1.00 0.00 C ATOM 144 NE ARG A 10 49.595 18.258 -2.018 1.00 0.00 N ATOM 145 CZ ARG A 10 49.425 18.776 -3.208 1.00 0.00 C ATOM 146 NH1 ARG A 10 50.118 18.328 -4.219 1.00 0.00 N ATOM 147 NH2 ARG A 10 48.562 19.739 -3.383 1.00 0.00 N ATOM 0 H ARG A 10 53.206 14.242 -0.683 1.00 0.00 H new ATOM 0 HA ARG A 10 50.621 14.798 0.627 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.579 15.914 -2.050 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.896 15.884 -1.563 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.436 17.248 0.458 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.134 17.241 0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.891 19.338 -0.715 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.712 18.504 -2.019 1.00 0.00 H new ATOM 0 HE ARG A 10 48.834 17.741 -1.577 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.792 17.575 -4.082 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.986 18.731 -5.147 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.020 20.088 -2.593 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.429 20.143 -4.310 1.00 0.00 H new ATOM 161 N HIS A 11 51.597 12.401 -0.912 1.00 0.00 N ATOM 162 CA HIS A 11 51.304 11.127 -1.567 1.00 0.00 C ATOM 163 C HIS A 11 51.921 9.989 -0.811 1.00 0.00 C ATOM 164 O HIS A 11 52.980 10.130 -0.202 1.00 0.00 O ATOM 165 CB HIS A 11 51.796 11.139 -3.015 1.00 0.00 C ATOM 166 CG HIS A 11 51.290 9.919 -3.734 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.946 9.738 -4.025 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.935 8.813 -4.231 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.827 8.563 -4.671 1.00 0.00 C ATOM 170 NE2 HIS A 11 51.009 7.959 -4.823 1.00 0.00 N ATOM 0 H HIS A 11 52.463 12.412 -0.372 1.00 0.00 H new ATOM 0 HA HIS A 11 50.223 10.988 -1.573 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.448 12.040 -3.520 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.886 11.161 -3.039 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.998 8.633 -4.172 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.890 8.158 -5.024 1.00 0.00 H new ATOM 0 HE2 HIS A 11 51.193 7.064 -5.276 1.00 0.00 H new ATOM 178 N ALA A 12 51.180 8.881 -0.840 1.00 0.00 N ATOM 179 CA ALA A 12 51.510 7.642 -0.147 1.00 0.00 C ATOM 180 C ALA A 12 51.314 7.832 1.324 1.00 0.00 C ATOM 181 O ALA A 12 50.764 6.977 2.016 1.00 0.00 O ATOM 182 CB ALA A 12 52.867 7.333 -0.317 1.00 0.00 C ATOM 0 H ALA A 12 50.307 8.822 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 12 50.874 6.854 -0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.097 6.405 0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.083 7.214 -1.379 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.477 8.140 0.089 1.00 0.00 H new ATOM 188 N ALA A 13 51.538 9.097 1.742 1.00 0.00 N ATOM 189 CA ALA A 13 51.065 9.444 3.024 1.00 0.00 C ATOM 190 C ALA A 13 49.589 9.225 2.696 1.00 0.00 C ATOM 191 O ALA A 13 48.668 9.419 3.490 1.00 0.00 O ATOM 192 CB ALA A 13 51.371 10.895 3.376 1.00 0.00 C ATOM 0 H ALA A 13 52.018 9.830 1.219 1.00 0.00 H new ATOM 0 HA ALA A 13 51.476 8.906 3.878 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.988 11.116 4.372 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.449 11.054 3.358 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.895 11.554 2.650 1.00 0.00 H new ATOM 198 N LYS A 14 49.467 8.735 1.396 1.00 0.00 N ATOM 199 CA LYS A 14 48.199 8.364 0.775 1.00 0.00 C ATOM 200 C LYS A 14 48.173 6.896 0.375 1.00 0.00 C ATOM 201 O LYS A 14 49.052 6.139 0.729 1.00 0.00 O ATOM 202 CB LYS A 14 48.133 9.160 -0.512 1.00 0.00 C ATOM 203 CG LYS A 14 46.709 9.201 -1.135 1.00 0.00 C ATOM 204 CD LYS A 14 46.422 10.590 -1.725 1.00 0.00 C ATOM 205 CE LYS A 14 45.084 10.563 -2.466 1.00 0.00 C ATOM 206 NZ LYS A 14 43.978 10.362 -1.488 1.00 0.00 N ATOM 0 H LYS A 14 50.270 8.601 0.781 1.00 0.00 H new ATOM 0 HA LYS A 14 47.381 8.551 1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.467 10.179 -0.319 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.826 8.729 -1.234 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.624 8.443 -1.914 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.966 8.961 -0.375 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.395 11.336 -0.931 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.222 10.880 -2.407 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.938 11.497 -3.009 1.00 0.00 H new ATOM 0 HE3 LYS A 14 45.081 9.761 -3.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.067 10.561 -1.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.988 9.378 -1.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.106 11.006 -0.681 1.00 0.00 H new ATOM 220 N HIS A 15 47.150 6.541 -0.420 1.00 0.00 N ATOM 221 CA HIS A 15 46.973 5.183 -0.945 1.00 0.00 C ATOM 222 C HIS A 15 47.504 4.141 0.023 1.00 0.00 C ATOM 223 O HIS A 15 47.875 3.046 -0.390 1.00 0.00 O ATOM 224 CB HIS A 15 47.697 5.047 -2.294 1.00 0.00 C ATOM 225 CG HIS A 15 46.959 5.810 -3.369 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.481 5.959 -4.645 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.743 6.455 -3.382 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.592 6.664 -5.367 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.516 6.990 -4.648 1.00 0.00 N ATOM 0 H HIS A 15 46.422 7.192 -0.716 1.00 0.00 H new ATOM 0 HA HIS A 15 45.905 5.012 -1.079 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.716 5.424 -2.206 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.769 3.995 -2.571 1.00 0.00 H new ATOM 0 HD2 HIS A 15 45.070 6.534 -2.541 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.732 6.934 -6.403 1.00 0.00 H new ATOM 0 HE2 HIS A 15 44.701 7.518 -4.959 1.00 0.00 H new ATOM 237 N ILE A 16 47.524 4.504 1.302 1.00 0.00 N ATOM 238 CA ILE A 16 48.001 3.636 2.353 1.00 0.00 C ATOM 239 C ILE A 16 48.176 4.427 3.599 1.00 0.00 C ATOM 240 O ILE A 16 47.836 4.000 4.696 1.00 0.00 O ATOM 241 CB ILE A 16 49.310 2.871 1.975 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.889 2.163 3.223 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.364 3.851 1.399 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.027 1.187 2.838 1.00 0.00 C ATOM 0 H ILE A 16 47.206 5.415 1.632 1.00 0.00 H new ATOM 0 HA ILE A 16 47.250 2.862 2.511 1.00 0.00 H new ATOM 0 HB ILE A 16 49.068 2.127 1.216 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.267 2.908 3.924 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.096 1.617 3.735 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.269 3.301 1.141 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.964 4.331 0.506 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.601 4.610 2.144 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.413 0.705 3.737 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.641 0.428 2.157 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.830 1.739 2.349 1.00 0.00 H new ATOM 256 N GLY A 17 48.588 5.618 3.406 1.00 0.00 N ATOM 257 CA GLY A 17 48.668 6.532 4.498 1.00 0.00 C ATOM 258 C GLY A 17 47.268 7.066 4.652 1.00 0.00 C ATOM 259 O GLY A 17 46.909 7.659 5.669 1.00 0.00 O ATOM 0 H GLY A 17 48.878 5.994 2.503 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.004 6.034 5.407 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.377 7.334 4.292 1.00 0.00 H new ATOM 263 N HIS A 18 46.451 6.796 3.603 1.00 0.00 N ATOM 264 CA HIS A 18 45.042 7.206 3.614 1.00 0.00 C ATOM 265 C HIS A 18 44.176 6.116 4.237 1.00 0.00 C ATOM 266 O HIS A 18 43.242 6.419 4.979 1.00 0.00 O ATOM 267 CB HIS A 18 44.525 7.477 2.197 1.00 0.00 C ATOM 268 CG HIS A 18 43.144 8.072 2.270 1.00 0.00 C ATOM 269 ND1 HIS A 18 42.892 9.390 1.924 1.00 0.00 N ATOM 270 CD2 HIS A 18 41.932 7.545 2.645 1.00 0.00 C ATOM 271 CE1 HIS A 18 41.576 9.612 2.094 1.00 0.00 C ATOM 272 NE2 HIS A 18 40.944 8.521 2.532 1.00 0.00 N ATOM 0 H HIS A 18 46.745 6.305 2.758 1.00 0.00 H new ATOM 0 HA HIS A 18 44.980 8.122 4.201 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.199 8.158 1.677 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.503 6.550 1.623 1.00 0.00 H new ATOM 0 HD2 HIS A 18 41.770 6.530 2.977 1.00 0.00 H new ATOM 0 HE1 HIS A 18 41.091 10.557 1.900 1.00 0.00 H new ATOM 0 HE2 HIS A 18 39.950 8.423 2.740 1.00 0.00 H new ATOM 280 N ALA A 19 44.465 4.839 3.926 1.00 0.00 N ATOM 281 CA ALA A 19 43.642 3.739 4.482 1.00 0.00 C ATOM 282 C ALA A 19 44.454 2.487 4.805 1.00 0.00 C ATOM 283 O ALA A 19 43.898 1.391 4.865 1.00 0.00 O ATOM 284 CB ALA A 19 42.536 3.378 3.504 1.00 0.00 C ATOM 0 H ALA A 19 45.230 4.546 3.318 1.00 0.00 H new ATOM 0 HA ALA A 19 43.224 4.105 5.420 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.934 2.569 3.918 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.904 4.249 3.332 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.976 3.057 2.560 1.00 0.00 H new ATOM 290 N ALA A 20 45.750 2.643 5.022 1.00 0.00 N ATOM 291 CA ALA A 20 46.597 1.498 5.356 1.00 0.00 C ATOM 292 C ALA A 20 46.586 0.456 4.238 1.00 0.00 C ATOM 293 O ALA A 20 47.273 -0.561 4.328 1.00 0.00 O ATOM 294 CB ALA A 20 46.116 0.866 6.658 1.00 0.00 C ATOM 0 H ALA A 20 46.238 3.537 4.975 1.00 0.00 H new ATOM 0 HA ALA A 20 47.620 1.854 5.476 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.749 0.013 6.904 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.169 1.601 7.461 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.085 0.531 6.541 1.00 0.00 H new ATOM 300 N VAL A 21 45.800 0.706 3.186 1.00 0.00 N ATOM 301 CA VAL A 21 45.708 -0.232 2.063 1.00 0.00 C ATOM 302 C VAL A 21 45.389 0.500 0.761 1.00 0.00 C ATOM 303 O VAL A 21 45.750 0.032 -0.318 1.00 0.00 O ATOM 304 CB VAL A 21 44.597 -1.279 2.302 1.00 0.00 C ATOM 305 CG1 VAL A 21 44.603 -2.300 1.158 1.00 0.00 C ATOM 306 CG2 VAL A 21 44.843 -2.003 3.632 1.00 0.00 C ATOM 0 H VAL A 21 45.223 1.542 3.089 1.00 0.00 H new ATOM 0 HA VAL A 21 46.677 -0.726 1.987 1.00 0.00 H new ATOM 0 HB VAL A 21 43.631 -0.776 2.339 1.00 0.00 H new ATOM 0 HG11 VAL A 21 43.820 -3.039 1.326 1.00 0.00 H new ATOM 0 HG12 VAL A 21 44.423 -1.788 0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 21 45.571 -2.800 1.121 1.00 0.00 H new ATOM 0 HG21 VAL A 21 44.057 -2.740 3.796 1.00 0.00 H new ATOM 0 HG22 VAL A 21 45.810 -2.505 3.600 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.837 -1.279 4.447 1.00 0.00 H new ATOM 316 N ASN A 22 44.708 1.642 0.860 1.00 0.00 N ATOM 317 CA ASN A 22 44.346 2.407 -0.333 1.00 0.00 C ATOM 318 C ASN A 22 43.483 3.618 0.037 1.00 0.00 C ATOM 319 O ASN A 22 43.985 4.729 0.188 1.00 0.00 O ATOM 320 CB ASN A 22 43.584 1.506 -1.327 1.00 0.00 C ATOM 321 CG ASN A 22 42.689 0.527 -0.560 1.00 0.00 C ATOM 322 OD1 ASN A 22 42.266 -0.475 -1.100 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.378 0.777 0.683 1.00 0.00 N ATOM 0 H ASN A 22 44.400 2.053 1.741 1.00 0.00 H new ATOM 0 HA ASN A 22 45.263 2.766 -0.801 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.979 2.118 -1.996 1.00 0.00 H new ATOM 0 HB3 ASN A 22 44.291 0.956 -1.949 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.781 0.131 1.199 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.732 1.618 1.138 1.00 0.00 H new ATOM 330 N HIS A 23 42.179 3.394 0.177 1.00 0.00 N ATOM 331 CA HIS A 23 41.253 4.474 0.520 1.00 0.00 C ATOM 332 C HIS A 23 40.003 3.920 1.197 1.00 0.00 C ATOM 333 O HIS A 23 39.933 2.733 1.518 1.00 0.00 O ATOM 334 CB HIS A 23 40.851 5.234 -0.745 1.00 0.00 C ATOM 335 CG HIS A 23 40.160 4.299 -1.700 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.649 4.730 -2.915 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.890 2.953 -1.637 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.102 3.664 -3.527 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.221 2.555 -2.791 1.00 0.00 N ATOM 0 H HIS A 23 41.740 2.481 0.059 1.00 0.00 H new ATOM 0 HA HIS A 23 41.756 5.150 1.211 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.190 6.062 -0.489 1.00 0.00 H new ATOM 0 HB3 HIS A 23 41.733 5.665 -1.218 1.00 0.00 H new ATOM 0 HD2 HIS A 23 40.156 2.303 -0.817 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.625 3.700 -4.495 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.892 1.618 -3.025 1.00 0.00 H new ATOM 347 N TYR A 24 39.020 4.788 1.411 1.00 0.00 N ATOM 348 CA TYR A 24 37.775 4.377 2.050 1.00 0.00 C ATOM 349 C TYR A 24 38.053 3.761 3.417 1.00 0.00 C ATOM 350 O TYR A 24 37.225 3.031 3.962 1.00 0.00 O ATOM 351 CB TYR A 24 37.044 3.360 1.166 1.00 0.00 C ATOM 352 CG TYR A 24 35.637 3.150 1.683 1.00 0.00 C ATOM 353 CD1 TYR A 24 35.320 1.994 2.431 1.00 0.00 C ATOM 354 CD2 TYR A 24 34.640 4.113 1.416 1.00 0.00 C ATOM 355 CE1 TYR A 24 34.005 1.803 2.911 1.00 0.00 C ATOM 356 CE2 TYR A 24 33.325 3.921 1.895 1.00 0.00 C ATOM 357 CZ TYR A 24 33.008 2.766 2.644 1.00 0.00 C ATOM 358 OH TYR A 24 31.710 2.550 3.062 1.00 0.00 O ATOM 0 H TYR A 24 39.060 5.774 1.153 1.00 0.00 H new ATOM 0 HA TYR A 24 37.148 5.258 2.183 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.014 3.715 0.136 1.00 0.00 H new ATOM 0 HB3 TYR A 24 37.585 2.414 1.161 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.082 1.257 2.636 1.00 0.00 H new ATOM 0 HD2 TYR A 24 34.883 4.997 0.845 1.00 0.00 H new ATOM 0 HE1 TYR A 24 33.762 0.919 3.483 1.00 0.00 H new ATOM 0 HE2 TYR A 24 32.562 4.657 1.689 1.00 0.00 H new ATOM 0 HH TYR A 24 31.151 3.310 2.799 1.00 0.00 H new ATOM 368 N LEU A 25 39.225 4.063 3.969 1.00 0.00 N ATOM 369 CA LEU A 25 39.604 3.534 5.274 1.00 0.00 C ATOM 370 C LEU A 25 39.417 2.018 5.312 1.00 0.00 C ATOM 371 O LEU A 25 40.002 1.292 4.508 1.00 0.00 O ATOM 372 CB LEU A 25 38.755 4.188 6.371 1.00 0.00 C ATOM 373 CG LEU A 25 38.652 5.697 6.124 1.00 0.00 C ATOM 374 CD1 LEU A 25 37.857 6.341 7.264 1.00 0.00 C ATOM 375 CD2 LEU A 25 40.057 6.317 6.063 1.00 0.00 C ATOM 0 H LEU A 25 39.924 4.667 3.536 1.00 0.00 H new ATOM 0 HA LEU A 25 40.656 3.762 5.448 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.759 3.745 6.385 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.201 4.001 7.348 1.00 0.00 H new ATOM 0 HG LEU A 25 38.145 5.873 5.175 1.00 0.00 H new ATOM 0 HD11 LEU A 25 37.781 7.415 7.093 1.00 0.00 H new ATOM 0 HD12 LEU A 25 36.858 5.908 7.301 1.00 0.00 H new ATOM 0 HD13 LEU A 25 38.366 6.159 8.211 1.00 0.00 H new ATOM 0 HD21 LEU A 25 39.974 7.390 5.887 1.00 0.00 H new ATOM 0 HD22 LEU A 25 40.573 6.143 7.007 1.00 0.00 H new ATOM 0 HD23 LEU A 25 40.622 5.859 5.251 1.00 0.00 H new TER 387 LEU A 25