USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -13:sc= 0.0906! USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0164 X(o=-0.016,f=-0.36) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 4.147 3.906 0.976 1.00 42.04 N ATOM 16 CA PRO A 2 3.751 2.837 0.055 1.00 72.44 C ATOM 17 C PRO A 2 4.879 2.438 -0.890 1.00 62.52 C ATOM 18 O PRO A 2 5.769 3.237 -1.183 1.00 63.14 O ATOM 19 CB PRO A 2 2.591 3.455 -0.729 1.00 53.32 C ATOM 20 CG PRO A 2 2.829 4.924 -0.661 1.00 55.44 C ATOM 21 CD PRO A 2 3.470 5.179 0.674 1.00 25.24 C ATOM 0 HA PRO A 2 3.486 1.922 0.584 1.00 72.44 H new ATOM 0 HB2 PRO A 2 2.578 3.103 -1.761 1.00 53.32 H new ATOM 0 HB3 PRO A 2 1.630 3.189 -0.290 1.00 53.32 H new ATOM 0 HG2 PRO A 2 3.477 5.252 -1.474 1.00 55.44 H new ATOM 0 HG3 PRO A 2 1.894 5.476 -0.756 1.00 55.44 H new ATOM 0 HD2 PRO A 2 4.176 6.009 0.629 1.00 25.24 H new ATOM 0 HD3 PRO A 2 2.730 5.431 1.434 1.00 25.24 H new ATOM 29 N LEU A 3 4.837 1.197 -1.364 1.00 54.45 N ATOM 30 CA LEU A 3 5.856 0.692 -2.278 1.00 32.04 C ATOM 31 C LEU A 3 5.725 1.340 -3.652 1.00 71.13 C ATOM 32 O LEU A 3 4.664 1.836 -4.034 1.00 24.44 O ATOM 33 CB LEU A 3 5.746 -0.828 -2.405 1.00 74.43 C ATOM 34 CG LEU A 3 4.953 -1.345 -3.607 1.00 24.44 C ATOM 35 CD1 LEU A 3 5.894 -1.866 -4.682 1.00 70.41 C ATOM 36 CD2 LEU A 3 3.979 -2.432 -3.175 1.00 63.04 C ATOM 0 H LEU A 3 4.108 0.522 -1.131 1.00 54.45 H new ATOM 0 HA LEU A 3 6.834 0.947 -1.869 1.00 32.04 H new ATOM 0 HB2 LEU A 3 6.753 -1.242 -2.454 1.00 74.43 H new ATOM 0 HB3 LEU A 3 5.285 -1.216 -1.497 1.00 74.43 H new ATOM 0 HG LEU A 3 4.380 -0.517 -4.025 1.00 24.44 H new ATOM 0 HD11 LEU A 3 5.313 -2.230 -5.529 1.00 70.41 H new ATOM 0 HD12 LEU A 3 6.551 -1.061 -5.011 1.00 70.41 H new ATOM 0 HD13 LEU A 3 6.494 -2.681 -4.277 1.00 70.41 H new ATOM 0 HD21 LEU A 3 3.423 -2.788 -4.042 1.00 63.04 H new ATOM 0 HD22 LEU A 3 4.532 -3.261 -2.733 1.00 63.04 H new ATOM 0 HD23 LEU A 3 3.284 -2.026 -2.440 1.00 63.04 H new ATOM 48 N PRO A 4 6.827 1.335 -4.416 1.00 43.24 N ATOM 49 CA PRO A 4 6.860 1.916 -5.762 1.00 4.22 C ATOM 50 C PRO A 4 6.044 1.106 -6.763 1.00 41.22 C ATOM 51 O PRO A 4 5.832 -0.093 -6.580 1.00 41.43 O ATOM 52 CB PRO A 4 8.346 1.878 -6.128 1.00 41.31 C ATOM 53 CG PRO A 4 8.910 0.769 -5.309 1.00 40.01 C ATOM 54 CD PRO A 4 8.126 0.762 -4.026 1.00 22.11 C ATOM 0 HA PRO A 4 6.427 2.916 -5.785 1.00 4.22 H new ATOM 0 HB2 PRO A 4 8.487 1.695 -7.193 1.00 41.31 H new ATOM 0 HB3 PRO A 4 8.834 2.826 -5.901 1.00 41.31 H new ATOM 0 HG2 PRO A 4 8.818 -0.185 -5.828 1.00 40.01 H new ATOM 0 HG3 PRO A 4 9.971 0.926 -5.117 1.00 40.01 H new ATOM 0 HD2 PRO A 4 8.017 -0.247 -3.628 1.00 22.11 H new ATOM 0 HD3 PRO A 4 8.613 1.359 -3.254 1.00 22.11 H new ATOM 62 N ASP A 5 5.589 1.768 -7.821 1.00 50.13 N ATOM 63 CA ASP A 5 4.797 1.109 -8.853 1.00 71.20 C ATOM 64 C ASP A 5 5.683 0.641 -10.003 1.00 45.41 C ATOM 65 O ASP A 5 5.570 -0.494 -10.467 1.00 51.51 O ATOM 66 CB ASP A 5 3.715 2.054 -9.378 1.00 45.40 C ATOM 67 CG ASP A 5 4.199 3.488 -9.479 1.00 31.24 C ATOM 68 OD1 ASP A 5 4.994 3.782 -10.395 1.00 3.31 O ATOM 69 OD2 ASP A 5 3.783 4.315 -8.640 1.00 74.03 O ATOM 0 H ASP A 5 5.755 2.761 -7.987 1.00 50.13 H new ATOM 0 HA ASP A 5 4.320 0.236 -8.407 1.00 71.20 H new ATOM 0 HB2 ASP A 5 3.385 1.715 -10.360 1.00 45.40 H new ATOM 0 HB3 ASP A 5 2.848 2.012 -8.719 1.00 45.40 H new ATOM 74 N CYS A 6 6.566 1.524 -10.460 1.00 13.04 N ATOM 75 CA CYS A 6 7.471 1.204 -11.556 1.00 61.34 C ATOM 76 C CYS A 6 8.323 -0.017 -11.220 1.00 3.44 C ATOM 77 O CYS A 6 8.726 -0.771 -12.106 1.00 53.40 O ATOM 78 CB CYS A 6 8.373 2.400 -11.866 1.00 65.35 C ATOM 79 SG CYS A 6 7.482 3.864 -12.483 1.00 33.23 S ATOM 0 H CYS A 6 6.673 2.467 -10.087 1.00 13.04 H new ATOM 0 HA CYS A 6 6.869 0.974 -12.435 1.00 61.34 H new ATOM 0 HB2 CYS A 6 8.918 2.674 -10.963 1.00 65.35 H new ATOM 0 HB3 CYS A 6 9.114 2.100 -12.607 1.00 65.35 H new ATOM 84 N CYS A 7 8.595 -0.205 -9.932 1.00 55.34 N ATOM 85 CA CYS A 7 9.399 -1.332 -9.477 1.00 35.33 C ATOM 86 C CYS A 7 8.624 -2.641 -9.607 1.00 41.44 C ATOM 87 O CYS A 7 9.213 -3.709 -9.771 1.00 45.03 O ATOM 88 CB CYS A 7 9.829 -1.124 -8.023 1.00 74.52 C ATOM 89 SG CYS A 7 11.631 -1.180 -7.766 1.00 21.11 S ATOM 0 H CYS A 7 8.270 0.409 -9.186 1.00 55.34 H new ATOM 0 HA CYS A 7 10.286 -1.391 -10.107 1.00 35.33 H new ATOM 0 HB2 CYS A 7 9.453 -0.161 -7.678 1.00 74.52 H new ATOM 0 HB3 CYS A 7 9.360 -1.889 -7.404 1.00 74.52 H new ATOM 94 N ARG A 8 7.300 -2.548 -9.534 1.00 63.10 N ATOM 95 CA ARG A 8 6.445 -3.724 -9.643 1.00 41.31 C ATOM 96 C ARG A 8 6.273 -4.138 -11.102 1.00 3.52 C ATOM 97 O ARG A 8 6.284 -5.325 -11.425 1.00 0.03 O ATOM 98 CB ARG A 8 5.078 -3.446 -9.016 1.00 54.23 C ATOM 99 CG ARG A 8 4.010 -4.453 -9.412 1.00 23.24 C ATOM 100 CD ARG A 8 3.083 -4.768 -8.248 1.00 24.40 C ATOM 101 NE ARG A 8 3.336 -6.095 -7.691 1.00 54.31 N ATOM 102 CZ ARG A 8 2.915 -7.221 -8.256 1.00 63.01 C ATOM 103 NH1 ARG A 8 2.226 -7.182 -9.388 1.00 45.23 N ATOM 104 NH2 ARG A 8 3.184 -8.390 -7.689 1.00 5.13 N ATOM 0 H ARG A 8 6.797 -1.671 -9.400 1.00 63.10 H new ATOM 0 HA ARG A 8 6.924 -4.542 -9.105 1.00 41.31 H new ATOM 0 HB2 ARG A 8 5.179 -3.444 -7.931 1.00 54.23 H new ATOM 0 HB3 ARG A 8 4.750 -2.448 -9.307 1.00 54.23 H new ATOM 0 HG2 ARG A 8 3.428 -4.059 -10.246 1.00 23.24 H new ATOM 0 HG3 ARG A 8 4.484 -5.371 -9.759 1.00 23.24 H new ATOM 0 HD2 ARG A 8 3.212 -4.017 -7.469 1.00 24.40 H new ATOM 0 HD3 ARG A 8 2.047 -4.706 -8.582 1.00 24.40 H new ATOM 0 HE ARG A 8 3.865 -6.160 -6.821 1.00 54.31 H new ATOM 0 HH11 ARG A 8 2.018 -6.285 -9.828 1.00 45.23 H new ATOM 0 HH12 ARG A 8 1.904 -8.049 -9.819 1.00 45.23 H new ATOM 0 HH21 ARG A 8 3.714 -8.425 -6.818 1.00 5.13 H new ATOM 0 HH22 ARG A 8 2.860 -9.254 -8.124 1.00 5.13 H new ATOM 118 N GLN A 9 6.115 -3.150 -11.977 1.00 14.11 N ATOM 119 CA GLN A 9 5.939 -3.412 -13.401 1.00 23.25 C ATOM 120 C GLN A 9 7.253 -3.231 -14.153 1.00 41.34 C ATOM 121 O GLN A 9 7.337 -3.502 -15.351 1.00 44.24 O ATOM 122 CB GLN A 9 4.871 -2.485 -13.984 1.00 23.33 C ATOM 123 CG GLN A 9 3.595 -2.434 -13.160 1.00 34.00 C ATOM 124 CD GLN A 9 2.345 -2.490 -14.016 1.00 51.03 C ATOM 125 OE1 GLN A 9 1.750 -1.460 -14.335 1.00 42.01 O ATOM 126 NE2 GLN A 9 1.940 -3.697 -14.394 1.00 54.33 N ATOM 0 H GLN A 9 6.105 -2.162 -11.725 1.00 14.11 H new ATOM 0 HA GLN A 9 5.614 -4.446 -13.518 1.00 23.25 H new ATOM 0 HB2 GLN A 9 5.281 -1.478 -14.066 1.00 23.33 H new ATOM 0 HB3 GLN A 9 4.628 -2.814 -14.994 1.00 23.33 H new ATOM 0 HG2 GLN A 9 3.587 -3.267 -12.457 1.00 34.00 H new ATOM 0 HG3 GLN A 9 3.585 -1.518 -12.569 1.00 34.00 H new ATOM 0 HE21 GLN A 9 2.464 -4.524 -14.107 1.00 54.33 H new ATOM 0 HE22 GLN A 9 1.105 -3.797 -14.972 1.00 54.33 H new ATOM 135 N LYS A 10 8.277 -2.770 -13.443 1.00 42.34 N ATOM 136 CA LYS A 10 9.588 -2.552 -14.043 1.00 64.21 C ATOM 137 C LYS A 10 9.474 -1.711 -15.311 1.00 22.25 C ATOM 138 O LYS A 10 10.094 -2.018 -16.330 1.00 12.42 O ATOM 139 CB LYS A 10 10.253 -3.892 -14.366 1.00 22.34 C ATOM 140 CG LYS A 10 9.759 -5.040 -13.502 1.00 1.11 C ATOM 141 CD LYS A 10 10.893 -5.973 -13.112 1.00 3.43 C ATOM 142 CE LYS A 10 11.505 -5.578 -11.776 1.00 71.10 C ATOM 143 NZ LYS A 10 12.819 -4.899 -11.947 1.00 1.13 N ATOM 0 H LYS A 10 8.224 -2.540 -12.451 1.00 42.34 H new ATOM 0 HA LYS A 10 10.203 -2.011 -13.324 1.00 64.21 H new ATOM 0 HB2 LYS A 10 10.074 -4.134 -15.414 1.00 22.34 H new ATOM 0 HB3 LYS A 10 11.331 -3.792 -14.241 1.00 22.34 H new ATOM 0 HG2 LYS A 10 9.288 -4.643 -12.603 1.00 1.11 H new ATOM 0 HG3 LYS A 10 8.995 -5.600 -14.042 1.00 1.11 H new ATOM 0 HD2 LYS A 10 10.521 -6.996 -13.055 1.00 3.43 H new ATOM 0 HD3 LYS A 10 11.662 -5.956 -13.885 1.00 3.43 H new ATOM 0 HE2 LYS A 10 10.821 -4.916 -11.245 1.00 71.10 H new ATOM 0 HE3 LYS A 10 11.633 -6.467 -11.158 1.00 71.10 H new ATOM 0 HZ1 LYS A 10 13.203 -4.646 -11.014 1.00 1.13 H new ATOM 0 HZ2 LYS A 10 13.480 -5.539 -12.431 1.00 1.13 H new ATOM 0 HZ3 LYS A 10 12.693 -4.037 -12.515 1.00 1.13 H new ATOM 157 N THR A 11 8.679 -0.648 -15.240 1.00 70.15 N ATOM 158 CA THR A 11 8.484 0.237 -16.382 1.00 1.23 C ATOM 159 C THR A 11 9.196 1.569 -16.173 1.00 21.35 C ATOM 160 O THR A 11 9.088 2.478 -16.995 1.00 54.43 O ATOM 161 CB THR A 11 6.989 0.502 -16.638 1.00 55.31 C ATOM 162 OG1 THR A 11 6.527 1.561 -15.792 1.00 34.03 O ATOM 163 CG2 THR A 11 6.165 -0.752 -16.385 1.00 45.21 C ATOM 0 H THR A 11 8.160 -0.379 -14.404 1.00 70.15 H new ATOM 0 HA THR A 11 8.910 -0.267 -17.249 1.00 1.23 H new ATOM 0 HB THR A 11 6.868 0.792 -17.682 1.00 55.31 H new ATOM 0 HG1 THR A 11 7.197 1.744 -15.101 1.00 34.03 H new ATOM 0 HG21 THR A 11 5.112 -0.540 -16.572 1.00 45.21 H new ATOM 0 HG22 THR A 11 6.499 -1.547 -17.051 1.00 45.21 H new ATOM 0 HG23 THR A 11 6.293 -1.068 -15.350 1.00 45.21 H new ATOM 171 N CYS A 12 9.925 1.677 -15.067 1.00 43.20 N ATOM 172 CA CYS A 12 10.656 2.898 -14.749 1.00 62.11 C ATOM 173 C CYS A 12 11.391 2.761 -13.419 1.00 10.13 C ATOM 174 O CYS A 12 11.250 1.757 -12.720 1.00 51.41 O ATOM 175 CB CYS A 12 9.700 4.091 -14.696 1.00 35.34 C ATOM 176 SG CYS A 12 7.947 3.631 -14.503 1.00 25.44 S ATOM 0 H CYS A 12 10.025 0.934 -14.376 1.00 43.20 H new ATOM 0 HA CYS A 12 11.392 3.066 -15.535 1.00 62.11 H new ATOM 0 HB2 CYS A 12 9.988 4.738 -13.867 1.00 35.34 H new ATOM 0 HB3 CYS A 12 9.813 4.675 -15.610 1.00 35.34 H new ATOM 181 N SER A 13 12.175 3.778 -13.075 1.00 23.30 N ATOM 182 CA SER A 13 12.935 3.770 -11.831 1.00 3.05 C ATOM 183 C SER A 13 12.004 3.849 -10.625 1.00 31.03 C ATOM 184 O SER A 13 10.930 4.448 -10.693 1.00 22.01 O ATOM 185 CB SER A 13 13.923 4.938 -11.804 1.00 14.40 C ATOM 186 OG SER A 13 15.255 4.484 -11.968 1.00 52.13 O ATOM 0 H SER A 13 12.300 4.618 -13.640 1.00 23.30 H new ATOM 0 HA SER A 13 13.490 2.833 -11.779 1.00 3.05 H new ATOM 0 HB2 SER A 13 13.677 5.645 -12.596 1.00 14.40 H new ATOM 0 HB3 SER A 13 13.832 5.474 -10.859 1.00 14.40 H new ATOM 0 HG SER A 13 15.866 5.250 -11.949 1.00 52.13 H new ATOM 192 N CYS A 14 12.423 3.240 -9.521 1.00 31.24 N ATOM 193 CA CYS A 14 11.628 3.239 -8.298 1.00 41.24 C ATOM 194 C CYS A 14 12.288 4.093 -7.220 1.00 4.22 C ATOM 195 O CYS A 14 11.914 4.031 -6.049 1.00 23.44 O ATOM 196 CB CYS A 14 11.440 1.809 -7.788 1.00 43.11 C ATOM 197 SG CYS A 14 12.149 0.532 -8.877 1.00 34.00 S ATOM 0 H CYS A 14 13.309 2.740 -9.448 1.00 31.24 H new ATOM 0 HA CYS A 14 10.652 3.666 -8.528 1.00 41.24 H new ATOM 0 HB2 CYS A 14 11.895 1.724 -6.801 1.00 43.11 H new ATOM 0 HB3 CYS A 14 10.374 1.616 -7.665 1.00 43.11 H new ATOM 202 N ARG A 15 13.272 4.891 -7.624 1.00 32.41 N ATOM 203 CA ARG A 15 13.985 5.756 -6.693 1.00 11.53 C ATOM 204 C ARG A 15 13.473 7.191 -6.784 1.00 0.14 C ATOM 205 O ARG A 15 13.779 8.026 -5.931 1.00 34.10 O ATOM 206 CB ARG A 15 15.487 5.721 -6.978 1.00 64.32 C ATOM 207 CG ARG A 15 16.346 6.029 -5.762 1.00 52.44 C ATOM 208 CD ARG A 15 17.514 6.935 -6.121 1.00 21.53 C ATOM 209 NE ARG A 15 18.791 6.380 -5.681 1.00 24.40 N ATOM 210 CZ ARG A 15 19.971 6.865 -6.053 1.00 74.22 C ATOM 211 NH1 ARG A 15 20.034 7.910 -6.867 1.00 63.51 N ATOM 212 NH2 ARG A 15 21.089 6.305 -5.611 1.00 3.25 N ATOM 0 H ARG A 15 13.593 4.956 -8.590 1.00 32.41 H new ATOM 0 HA ARG A 15 13.805 5.387 -5.683 1.00 11.53 H new ATOM 0 HB2 ARG A 15 15.753 4.735 -7.360 1.00 64.32 H new ATOM 0 HB3 ARG A 15 15.716 6.440 -7.765 1.00 64.32 H new ATOM 0 HG2 ARG A 15 15.736 6.507 -4.995 1.00 52.44 H new ATOM 0 HG3 ARG A 15 16.723 5.099 -5.336 1.00 52.44 H new ATOM 0 HD2 ARG A 15 17.537 7.087 -7.200 1.00 21.53 H new ATOM 0 HD3 ARG A 15 17.367 7.914 -5.665 1.00 21.53 H new ATOM 0 HE ARG A 15 18.776 5.576 -5.054 1.00 24.40 H new ATOM 0 HH11 ARG A 15 19.176 8.343 -7.209 1.00 63.51 H new ATOM 0 HH12 ARG A 15 20.941 8.281 -7.151 1.00 63.51 H new ATOM 0 HH21 ARG A 15 21.044 5.501 -4.985 1.00 3.25 H new ATOM 0 HH22 ARG A 15 21.994 6.678 -5.897 1.00 3.25 H new ATOM 226 N LEU A 16 12.694 7.471 -7.822 1.00 74.24 N ATOM 227 CA LEU A 16 12.139 8.805 -8.026 1.00 22.24 C ATOM 228 C LEU A 16 11.004 9.078 -7.044 1.00 50.03 C ATOM 229 O LEU A 16 10.880 10.183 -6.515 1.00 32.32 O ATOM 230 CB LEU A 16 11.635 8.955 -9.462 1.00 15.42 C ATOM 231 CG LEU A 16 10.267 8.341 -9.760 1.00 73.44 C ATOM 232 CD1 LEU A 16 9.693 8.915 -11.046 1.00 73.34 C ATOM 233 CD2 LEU A 16 10.371 6.825 -9.851 1.00 3.22 C ATOM 0 H LEU A 16 12.432 6.792 -8.536 1.00 74.24 H new ATOM 0 HA LEU A 16 12.931 9.533 -7.848 1.00 22.24 H new ATOM 0 HB2 LEU A 16 11.594 10.017 -9.703 1.00 15.42 H new ATOM 0 HB3 LEU A 16 12.367 8.504 -10.132 1.00 15.42 H new ATOM 0 HG LEU A 16 9.592 8.591 -8.941 1.00 73.44 H new ATOM 0 HD11 LEU A 16 8.719 8.466 -11.242 1.00 73.34 H new ATOM 0 HD12 LEU A 16 9.581 9.995 -10.945 1.00 73.34 H new ATOM 0 HD13 LEU A 16 10.367 8.696 -11.875 1.00 73.34 H new ATOM 0 HD21 LEU A 16 9.388 6.405 -10.064 1.00 3.22 H new ATOM 0 HD22 LEU A 16 11.061 6.555 -10.650 1.00 3.22 H new ATOM 0 HD23 LEU A 16 10.738 6.428 -8.905 1.00 3.22 H new ATOM 245 N TYR A 17 10.179 8.065 -6.805 1.00 24.53 N ATOM 246 CA TYR A 17 9.054 8.195 -5.887 1.00 1.31 C ATOM 247 C TYR A 17 9.532 8.582 -4.491 1.00 11.24 C ATOM 248 O TYR A 17 8.877 9.354 -3.791 1.00 32.42 O ATOM 249 CB TYR A 17 8.266 6.886 -5.824 1.00 13.04 C ATOM 250 CG TYR A 17 8.780 5.919 -4.781 1.00 0.30 C ATOM 251 CD1 TYR A 17 10.095 5.471 -4.810 1.00 31.21 C ATOM 252 CD2 TYR A 17 7.951 5.454 -3.768 1.00 23.42 C ATOM 253 CE1 TYR A 17 10.569 4.587 -3.860 1.00 2.01 C ATOM 254 CE2 TYR A 17 8.417 4.571 -2.813 1.00 24.02 C ATOM 255 CZ TYR A 17 9.727 4.140 -2.863 1.00 52.41 C ATOM 256 OH TYR A 17 10.194 3.260 -1.915 1.00 5.15 O ATOM 0 H TYR A 17 10.268 7.144 -7.235 1.00 24.53 H new ATOM 0 HA TYR A 17 8.403 8.985 -6.260 1.00 1.31 H new ATOM 0 HB2 TYR A 17 7.220 7.111 -5.615 1.00 13.04 H new ATOM 0 HB3 TYR A 17 8.299 6.404 -6.801 1.00 13.04 H new ATOM 0 HD1 TYR A 17 10.758 5.820 -5.588 1.00 31.21 H new ATOM 0 HD2 TYR A 17 6.925 5.788 -3.726 1.00 23.42 H new ATOM 0 HE1 TYR A 17 11.594 4.248 -3.898 1.00 2.01 H new ATOM 0 HE2 TYR A 17 7.759 4.220 -2.031 1.00 24.02 H new ATOM 0 HH TYR A 17 9.475 3.046 -1.285 1.00 5.15 H new ATOM 266 N GLU A 18 10.679 8.040 -4.094 1.00 1.44 N ATOM 267 CA GLU A 18 11.245 8.329 -2.781 1.00 63.51 C ATOM 268 C GLU A 18 11.514 9.822 -2.620 1.00 53.12 C ATOM 269 O GLU A 18 11.399 10.371 -1.523 1.00 74.34 O ATOM 270 CB GLU A 18 12.541 7.541 -2.576 1.00 43.32 C ATOM 271 CG GLU A 18 13.774 8.248 -3.114 1.00 62.13 C ATOM 272 CD GLU A 18 14.479 9.076 -2.058 1.00 45.30 C ATOM 273 OE1 GLU A 18 15.074 8.481 -1.135 1.00 74.12 O ATOM 274 OE2 GLU A 18 14.437 10.321 -2.155 1.00 62.30 O ATOM 0 H GLU A 18 11.234 7.399 -4.662 1.00 1.44 H new ATOM 0 HA GLU A 18 10.519 8.025 -2.026 1.00 63.51 H new ATOM 0 HB2 GLU A 18 12.677 7.351 -1.511 1.00 43.32 H new ATOM 0 HB3 GLU A 18 12.447 6.570 -3.063 1.00 43.32 H new ATOM 0 HG2 GLU A 18 14.468 7.508 -3.513 1.00 62.13 H new ATOM 0 HG3 GLU A 18 13.485 8.894 -3.943 1.00 62.13 H new ATOM 360 N ASN A 25 5.375 13.843 0.632 1.00 11.32 N ATOM 361 CA ASN A 25 4.458 12.814 0.155 1.00 42.43 C ATOM 362 C ASN A 25 3.040 13.363 0.035 1.00 54.04 C ATOM 363 O ASN A 25 2.259 12.916 -0.806 1.00 53.34 O ATOM 364 CB ASN A 25 4.473 11.611 1.099 1.00 62.40 C ATOM 365 CG ASN A 25 3.277 10.701 0.895 1.00 61.10 C ATOM 366 OD1 ASN A 25 2.969 10.305 -0.229 1.00 60.12 O ATOM 367 ND2 ASN A 25 2.596 10.365 1.985 1.00 45.42 N ATOM 0 HA ASN A 25 4.790 12.496 -0.833 1.00 42.43 H new ATOM 0 HB2 ASN A 25 5.390 11.042 0.944 1.00 62.40 H new ATOM 0 HB3 ASN A 25 4.487 11.962 2.131 1.00 62.40 H new ATOM 0 HD21 ASN A 25 1.782 9.755 1.910 1.00 45.42 H new ATOM 0 HD22 ASN A 25 2.887 10.717 2.897 1.00 45.42 H new ATOM 374 N HIS A 26 2.713 14.335 0.881 1.00 61.31 N ATOM 375 CA HIS A 26 1.389 14.946 0.869 1.00 33.20 C ATOM 376 C HIS A 26 1.127 15.650 -0.459 1.00 61.20 C ATOM 377 O HIS A 26 -0.017 15.761 -0.899 1.00 22.31 O ATOM 378 CB HIS A 26 1.252 15.940 2.022 1.00 5.43 C ATOM 379 CG HIS A 26 1.428 15.318 3.373 1.00 2.44 C ATOM 380 ND1 HIS A 26 2.443 15.671 4.238 1.00 14.32 N ATOM 381 CD2 HIS A 26 0.710 14.362 4.008 1.00 3.51 C ATOM 382 CE1 HIS A 26 2.342 14.958 5.346 1.00 41.14 C ATOM 383 NE2 HIS A 26 1.299 14.156 5.232 1.00 53.33 N ATOM 0 H HIS A 26 3.347 14.716 1.583 1.00 61.31 H new ATOM 0 HA HIS A 26 0.650 14.154 0.992 1.00 33.20 H new ATOM 0 HB2 HIS A 26 1.990 16.733 1.897 1.00 5.43 H new ATOM 0 HB3 HIS A 26 0.269 16.409 1.972 1.00 5.43 H new ATOM 0 HD2 HIS A 26 -0.163 13.856 3.624 1.00 3.51 H new ATOM 0 HE1 HIS A 26 3.001 15.021 6.200 1.00 41.14 H new ATOM 0 HE2 HIS A 26 0.982 13.492 5.938 1.00 53.33 H new ATOM 391 N ALA A 27 2.195 16.124 -1.092 1.00 50.41 N ATOM 392 CA ALA A 27 2.081 16.816 -2.370 1.00 13.31 C ATOM 393 C ALA A 27 1.390 15.940 -3.409 1.00 33.20 C ATOM 394 O ALA A 27 0.630 16.431 -4.243 1.00 40.20 O ATOM 395 CB ALA A 27 3.455 17.241 -2.865 1.00 3.11 C ATOM 0 H ALA A 27 3.149 16.041 -0.741 1.00 50.41 H new ATOM 0 HA ALA A 27 1.470 17.706 -2.219 1.00 13.31 H new ATOM 0 HB1 ALA A 27 3.354 17.756 -3.820 1.00 3.11 H new ATOM 0 HB2 ALA A 27 3.913 17.911 -2.137 1.00 3.11 H new ATOM 0 HB3 ALA A 27 4.084 16.360 -2.993 1.00 3.11 H new ATOM 401 N ALA A 28 1.659 14.640 -3.353 1.00 21.41 N ATOM 402 CA ALA A 28 1.062 13.695 -4.289 1.00 21.35 C ATOM 403 C ALA A 28 -0.301 13.222 -3.796 1.00 74.30 C ATOM 404 O ALA A 28 -1.192 12.926 -4.592 1.00 44.21 O ATOM 405 CB ALA A 28 1.989 12.507 -4.503 1.00 51.30 C ATOM 0 H ALA A 28 2.287 14.217 -2.669 1.00 21.41 H new ATOM 0 HA ALA A 28 0.918 14.206 -5.241 1.00 21.35 H new ATOM 0 HB1 ALA A 28 1.531 11.809 -5.204 1.00 51.30 H new ATOM 0 HB2 ALA A 28 2.940 12.855 -4.907 1.00 51.30 H new ATOM 0 HB3 ALA A 28 2.162 12.004 -3.551 1.00 51.30 H new ATOM 411 N GLY A 29 -0.458 13.152 -2.477 1.00 62.24 N ATOM 412 CA GLY A 29 -1.716 12.713 -1.902 1.00 3.01 C ATOM 413 C GLY A 29 -2.852 13.673 -2.192 1.00 12.22 C ATOM 414 O GLY A 29 -3.986 13.252 -2.424 1.00 64.50 O ATOM 0 H GLY A 29 0.264 13.391 -1.797 1.00 62.24 H new ATOM 0 HA2 GLY A 29 -1.968 11.728 -2.295 1.00 3.01 H new ATOM 0 HA3 GLY A 29 -1.601 12.606 -0.823 1.00 3.01 H new ATOM 418 N ILE A 30 -2.550 14.967 -2.177 1.00 21.10 N ATOM 419 CA ILE A 30 -3.555 15.989 -2.440 1.00 35.12 C ATOM 420 C ILE A 30 -3.637 16.310 -3.928 1.00 45.42 C ATOM 421 O ILE A 30 -4.721 16.529 -4.469 1.00 53.13 O ATOM 422 CB ILE A 30 -3.258 17.284 -1.662 1.00 13.43 C ATOM 423 CG1 ILE A 30 -3.236 17.008 -0.157 1.00 74.30 C ATOM 424 CG2 ILE A 30 -4.291 18.351 -1.995 1.00 22.13 C ATOM 425 CD1 ILE A 30 -4.585 16.615 0.405 1.00 63.22 C ATOM 0 H ILE A 30 -1.617 15.332 -1.985 1.00 21.10 H new ATOM 0 HA ILE A 30 -4.510 15.585 -2.105 1.00 35.12 H new ATOM 0 HB ILE A 30 -2.276 17.651 -1.959 1.00 13.43 H new ATOM 0 HG12 ILE A 30 -2.520 16.212 0.048 1.00 74.30 H new ATOM 0 HG13 ILE A 30 -2.880 17.898 0.362 1.00 74.30 H new ATOM 0 HG21 ILE A 30 -4.068 19.260 -1.437 1.00 22.13 H new ATOM 0 HG22 ILE A 30 -4.262 18.564 -3.064 1.00 22.13 H new ATOM 0 HG23 ILE A 30 -5.284 17.993 -1.723 1.00 22.13 H new ATOM 0 HD11 ILE A 30 -4.494 16.435 1.476 1.00 63.22 H new ATOM 0 HD12 ILE A 30 -5.300 17.420 0.232 1.00 63.22 H new ATOM 0 HD13 ILE A 30 -4.934 15.707 -0.088 1.00 63.22 H new ATOM 437 N LEU A 31 -2.483 16.336 -4.586 1.00 24.21 N ATOM 438 CA LEU A 31 -2.422 16.629 -6.014 1.00 31.42 C ATOM 439 C LEU A 31 -3.323 15.683 -6.802 1.00 41.31 C ATOM 440 O LEU A 31 -3.954 16.082 -7.782 1.00 31.42 O ATOM 441 CB LEU A 31 -0.982 16.517 -6.517 1.00 22.22 C ATOM 442 CG LEU A 31 -0.113 17.764 -6.348 1.00 73.11 C ATOM 443 CD1 LEU A 31 1.356 17.421 -6.540 1.00 11.14 C ATOM 444 CD2 LEU A 31 -0.542 18.848 -7.326 1.00 4.41 C ATOM 0 H LEU A 31 -1.577 16.158 -4.153 1.00 24.21 H new ATOM 0 HA LEU A 31 -2.775 17.649 -6.166 1.00 31.42 H new ATOM 0 HB2 LEU A 31 -0.500 15.689 -5.997 1.00 22.22 H new ATOM 0 HB3 LEU A 31 -1.007 16.257 -7.575 1.00 22.22 H new ATOM 0 HG LEU A 31 -0.246 18.143 -5.335 1.00 73.11 H new ATOM 0 HD11 LEU A 31 1.959 18.321 -6.416 1.00 11.14 H new ATOM 0 HD12 LEU A 31 1.656 16.678 -5.801 1.00 11.14 H new ATOM 0 HD13 LEU A 31 1.508 17.018 -7.541 1.00 11.14 H new ATOM 0 HD21 LEU A 31 0.087 19.728 -7.192 1.00 4.41 H new ATOM 0 HD22 LEU A 31 -0.438 18.479 -8.346 1.00 4.41 H new ATOM 0 HD23 LEU A 31 -1.583 19.114 -7.141 1.00 4.41 H new ATOM 456 N THR A 32 -3.380 14.428 -6.367 1.00 52.32 N ATOM 457 CA THR A 32 -4.204 13.426 -7.031 1.00 13.21 C ATOM 458 C THR A 32 -5.567 13.303 -6.360 1.00 34.04 C ATOM 459 O THR A 32 -6.581 13.085 -7.025 1.00 30.23 O ATOM 460 CB THR A 32 -3.519 12.047 -7.033 1.00 30.34 C ATOM 461 OG1 THR A 32 -4.365 11.080 -7.666 1.00 2.30 O ATOM 462 CG2 THR A 32 -3.202 11.598 -5.614 1.00 42.30 C ATOM 0 H THR A 32 -2.865 14.082 -5.558 1.00 52.32 H new ATOM 0 HA THR A 32 -4.338 13.758 -8.060 1.00 13.21 H new ATOM 0 HB THR A 32 -2.585 12.131 -7.588 1.00 30.34 H new ATOM 0 HG1 THR A 32 -3.921 10.206 -7.664 1.00 2.30 H new ATOM 0 HG21 THR A 32 -2.719 10.621 -5.641 1.00 42.30 H new ATOM 0 HG22 THR A 32 -2.535 12.321 -5.144 1.00 42.30 H new ATOM 0 HG23 THR A 32 -4.126 11.530 -5.039 1.00 42.30 H new ATOM 470 N LEU A 33 -5.586 13.444 -5.039 1.00 11.51 N ATOM 471 CA LEU A 33 -6.826 13.350 -4.277 1.00 33.23 C ATOM 472 C LEU A 33 -6.551 13.419 -2.778 1.00 51.21 C ATOM 473 O LEU A 33 -6.621 14.485 -2.169 1.00 41.52 O ATOM 474 CB LEU A 33 -7.557 12.048 -4.613 1.00 44.40 C ATOM 475 CG LEU A 33 -8.870 12.195 -5.381 1.00 55.23 C ATOM 476 CD1 LEU A 33 -9.128 10.966 -6.239 1.00 22.24 C ATOM 477 CD2 LEU A 33 -10.027 12.429 -4.420 1.00 41.12 C ATOM 0 H LEU A 33 -4.756 13.624 -4.473 1.00 11.51 H new ATOM 0 HA LEU A 33 -7.457 14.195 -4.551 1.00 33.23 H new ATOM 0 HB2 LEU A 33 -6.886 11.418 -5.197 1.00 44.40 H new ATOM 0 HB3 LEU A 33 -7.761 11.519 -3.682 1.00 44.40 H new ATOM 0 HG LEU A 33 -8.789 13.061 -6.038 1.00 55.23 H new ATOM 0 HD11 LEU A 33 -10.067 11.089 -6.778 1.00 22.24 H new ATOM 0 HD12 LEU A 33 -8.313 10.843 -6.953 1.00 22.24 H new ATOM 0 HD13 LEU A 33 -9.189 10.084 -5.602 1.00 22.24 H new ATOM 0 HD21 LEU A 33 -10.954 12.531 -4.984 1.00 41.12 H new ATOM 0 HD22 LEU A 33 -10.110 11.583 -3.737 1.00 41.12 H new ATOM 0 HD23 LEU A 33 -9.847 13.340 -3.849 1.00 41.12 H new