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= -0.164 K(o=-0.16,f=-1.5!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 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= -0.0509 X(o=-0.051,f=-0.41) USER MOD Single : A 26 HIS : no HD1:sc= 0.201 K(o=0.2,f=-2!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 2.693 3.665 -0.906 1.00 34.02 N ATOM 16 CA PRO A 2 2.586 2.941 -2.176 1.00 55.41 C ATOM 17 C PRO A 2 3.919 2.352 -2.622 1.00 45.51 C ATOM 18 O PRO A 2 4.945 3.035 -2.614 1.00 31.13 O ATOM 19 CB PRO A 2 2.121 4.018 -3.160 1.00 11.33 C ATOM 20 CG PRO A 2 2.598 5.301 -2.570 1.00 73.23 C ATOM 21 CD PRO A 2 2.537 5.119 -1.079 1.00 32.01 C ATOM 0 HA PRO A 2 1.910 2.089 -2.104 1.00 55.41 H new ATOM 0 HB2 PRO A 2 2.543 3.857 -4.152 1.00 11.33 H new ATOM 0 HB3 PRO A 2 1.037 4.012 -3.270 1.00 11.33 H new ATOM 0 HG2 PRO A 2 3.614 5.526 -2.894 1.00 73.23 H new ATOM 0 HG3 PRO A 2 1.970 6.134 -2.888 1.00 73.23 H new ATOM 0 HD2 PRO A 2 3.330 5.671 -0.574 1.00 32.01 H new ATOM 0 HD3 PRO A 2 1.591 5.473 -0.669 1.00 32.01 H new ATOM 29 N LEU A 3 3.900 1.083 -3.011 1.00 74.44 N ATOM 30 CA LEU A 3 5.108 0.401 -3.462 1.00 4.41 C ATOM 31 C LEU A 3 5.530 0.896 -4.842 1.00 3.34 C ATOM 32 O LEU A 3 4.727 1.423 -5.612 1.00 1.35 O ATOM 33 CB LEU A 3 4.882 -1.111 -3.497 1.00 61.12 C ATOM 34 CG LEU A 3 4.509 -1.702 -4.857 1.00 74.20 C ATOM 35 CD1 LEU A 3 5.710 -2.388 -5.489 1.00 72.01 C ATOM 36 CD2 LEU A 3 3.349 -2.678 -4.714 1.00 43.32 C ATOM 0 H LEU A 3 3.060 0.504 -3.023 1.00 74.44 H new ATOM 0 HA LEU A 3 5.907 0.626 -2.756 1.00 4.41 H new ATOM 0 HB2 LEU A 3 5.790 -1.602 -3.146 1.00 61.12 H new ATOM 0 HB3 LEU A 3 4.092 -1.357 -2.787 1.00 61.12 H new ATOM 0 HG LEU A 3 4.196 -0.889 -5.511 1.00 74.20 H new ATOM 0 HD11 LEU A 3 5.425 -2.802 -6.456 1.00 72.01 H new ATOM 0 HD12 LEU A 3 6.512 -1.663 -5.627 1.00 72.01 H new ATOM 0 HD13 LEU A 3 6.055 -3.191 -4.838 1.00 72.01 H new ATOM 0 HD21 LEU A 3 3.097 -3.089 -5.691 1.00 43.32 H new ATOM 0 HD22 LEU A 3 3.635 -3.488 -4.043 1.00 43.32 H new ATOM 0 HD23 LEU A 3 2.483 -2.157 -4.305 1.00 43.32 H new ATOM 48 N PRO A 4 6.821 0.722 -5.164 1.00 75.21 N ATOM 49 CA PRO A 4 7.378 1.141 -6.453 1.00 50.43 C ATOM 50 C PRO A 4 6.872 0.286 -7.610 1.00 32.03 C ATOM 51 O PRO A 4 6.763 -0.934 -7.490 1.00 70.52 O ATOM 52 CB PRO A 4 8.885 0.951 -6.267 1.00 23.30 C ATOM 53 CG PRO A 4 9.007 -0.097 -5.215 1.00 64.10 C ATOM 54 CD PRO A 4 7.834 0.101 -4.295 1.00 64.02 C ATOM 0 HA PRO A 4 7.091 2.161 -6.708 1.00 50.43 H new ATOM 0 HB2 PRO A 4 9.362 0.637 -7.195 1.00 23.30 H new ATOM 0 HB3 PRO A 4 9.366 1.879 -5.959 1.00 23.30 H new ATOM 0 HG2 PRO A 4 8.994 -1.094 -5.654 1.00 64.10 H new ATOM 0 HG3 PRO A 4 9.948 0.001 -4.674 1.00 64.10 H new ATOM 0 HD2 PRO A 4 7.484 -0.845 -3.881 1.00 64.02 H new ATOM 0 HD3 PRO A 4 8.088 0.743 -3.452 1.00 64.02 H new ATOM 62 N ASP A 5 6.564 0.934 -8.728 1.00 63.40 N ATOM 63 CA ASP A 5 6.071 0.232 -9.907 1.00 71.42 C ATOM 64 C ASP A 5 7.223 -0.382 -10.696 1.00 63.11 C ATOM 65 O ASP A 5 7.164 -1.544 -11.099 1.00 65.22 O ATOM 66 CB ASP A 5 5.276 1.186 -10.800 1.00 64.00 C ATOM 67 CG ASP A 5 4.704 2.359 -10.029 1.00 34.44 C ATOM 68 OD1 ASP A 5 4.142 2.133 -8.936 1.00 4.13 O ATOM 69 OD2 ASP A 5 4.817 3.502 -10.517 1.00 42.02 O ATOM 0 H ASP A 5 6.647 1.944 -8.843 1.00 63.40 H new ATOM 0 HA ASP A 5 5.415 -0.572 -9.572 1.00 71.42 H new ATOM 0 HB2 ASP A 5 5.922 1.558 -11.595 1.00 64.00 H new ATOM 0 HB3 ASP A 5 4.464 0.639 -11.279 1.00 64.00 H new ATOM 74 N CYS A 6 8.270 0.406 -10.914 1.00 44.40 N ATOM 75 CA CYS A 6 9.436 -0.058 -11.656 1.00 4.40 C ATOM 76 C CYS A 6 10.042 -1.295 -10.999 1.00 50.14 C ATOM 77 O CYS A 6 10.625 -2.146 -11.672 1.00 35.21 O ATOM 78 CB CYS A 6 10.486 1.052 -11.744 1.00 0.15 C ATOM 79 SG CYS A 6 9.825 2.659 -12.289 1.00 51.44 S ATOM 0 H CYS A 6 8.335 1.370 -10.587 1.00 44.40 H new ATOM 0 HA CYS A 6 9.113 -0.324 -12.662 1.00 4.40 H new ATOM 0 HB2 CYS A 6 10.951 1.175 -10.766 1.00 0.15 H new ATOM 0 HB3 CYS A 6 11.271 0.741 -12.434 1.00 0.15 H new ATOM 84 N CYS A 7 9.900 -1.388 -9.681 1.00 51.24 N ATOM 85 CA CYS A 7 10.432 -2.520 -8.932 1.00 41.34 C ATOM 86 C CYS A 7 9.643 -3.791 -9.233 1.00 52.43 C ATOM 87 O CYS A 7 10.172 -4.898 -9.144 1.00 25.31 O ATOM 88 CB CYS A 7 10.396 -2.227 -7.431 1.00 54.01 C ATOM 89 SG CYS A 7 11.974 -2.535 -6.575 1.00 32.21 S ATOM 0 H CYS A 7 9.421 -0.692 -9.109 1.00 51.24 H new ATOM 0 HA CYS A 7 11.466 -2.674 -9.241 1.00 41.34 H new ATOM 0 HB2 CYS A 7 10.111 -1.185 -7.282 1.00 54.01 H new ATOM 0 HB3 CYS A 7 9.620 -2.839 -6.971 1.00 54.01 H new ATOM 94 N ARG A 8 8.374 -3.622 -9.590 1.00 52.33 N ATOM 95 CA ARG A 8 7.511 -4.754 -9.904 1.00 21.54 C ATOM 96 C ARG A 8 7.772 -5.261 -11.319 1.00 74.21 C ATOM 97 O ARG A 8 7.790 -6.467 -11.563 1.00 32.34 O ATOM 98 CB ARG A 8 6.041 -4.360 -9.754 1.00 53.43 C ATOM 99 CG ARG A 8 5.075 -5.376 -10.341 1.00 54.31 C ATOM 100 CD ARG A 8 4.521 -4.910 -11.679 1.00 22.31 C ATOM 101 NE ARG A 8 3.075 -4.710 -11.633 1.00 63.34 N ATOM 102 CZ ARG A 8 2.502 -3.587 -11.218 1.00 15.41 C ATOM 103 NH1 ARG A 8 3.247 -2.567 -10.815 1.00 24.22 N ATOM 104 NH2 ARG A 8 1.179 -3.481 -11.206 1.00 11.33 N ATOM 0 H ARG A 8 7.921 -2.712 -9.669 1.00 52.33 H new ATOM 0 HA ARG A 8 7.738 -5.556 -9.202 1.00 21.54 H new ATOM 0 HB2 ARG A 8 5.816 -4.226 -8.696 1.00 53.43 H new ATOM 0 HB3 ARG A 8 5.881 -3.397 -10.238 1.00 53.43 H new ATOM 0 HG2 ARG A 8 5.584 -6.331 -10.470 1.00 54.31 H new ATOM 0 HG3 ARG A 8 4.254 -5.543 -9.644 1.00 54.31 H new ATOM 0 HD2 ARG A 8 5.007 -3.978 -11.968 1.00 22.31 H new ATOM 0 HD3 ARG A 8 4.761 -5.646 -12.447 1.00 22.31 H new ATOM 0 HE ARG A 8 2.473 -5.475 -11.936 1.00 63.34 H new ATOM 0 HH11 ARG A 8 4.264 -2.644 -10.823 1.00 24.22 H new ATOM 0 HH12 ARG A 8 2.803 -1.706 -10.497 1.00 24.22 H new ATOM 0 HH21 ARG A 8 0.602 -4.263 -11.516 1.00 11.33 H new ATOM 0 HH22 ARG A 8 0.739 -2.618 -10.887 1.00 11.33 H new ATOM 118 N GLN A 9 7.972 -4.331 -12.247 1.00 61.44 N ATOM 119 CA GLN A 9 8.230 -4.684 -13.638 1.00 61.54 C ATOM 120 C GLN A 9 9.724 -4.642 -13.943 1.00 20.44 C ATOM 121 O GLN A 9 10.156 -4.998 -15.040 1.00 14.44 O ATOM 122 CB GLN A 9 7.480 -3.736 -14.575 1.00 50.10 C ATOM 123 CG GLN A 9 6.011 -3.568 -14.222 1.00 71.11 C ATOM 124 CD GLN A 9 5.150 -3.271 -15.434 1.00 32.21 C ATOM 125 OE1 GLN A 9 5.449 -3.710 -16.545 1.00 33.11 O ATOM 126 NE2 GLN A 9 4.073 -2.522 -15.226 1.00 60.32 N ATOM 0 H GLN A 9 7.960 -3.328 -12.061 1.00 61.44 H new ATOM 0 HA GLN A 9 7.873 -5.701 -13.800 1.00 61.54 H new ATOM 0 HB2 GLN A 9 7.964 -2.760 -14.554 1.00 50.10 H new ATOM 0 HB3 GLN A 9 7.559 -4.109 -15.596 1.00 50.10 H new ATOM 0 HG2 GLN A 9 5.651 -4.477 -13.739 1.00 71.11 H new ATOM 0 HG3 GLN A 9 5.905 -2.759 -13.499 1.00 71.11 H new ATOM 0 HE21 GLN A 9 3.863 -2.179 -14.288 1.00 60.32 H new ATOM 0 HE22 GLN A 9 3.456 -2.289 -16.004 1.00 60.32 H new ATOM 135 N LYS A 10 10.510 -4.205 -12.964 1.00 72.43 N ATOM 136 CA LYS A 10 11.956 -4.117 -13.126 1.00 22.13 C ATOM 137 C LYS A 10 12.316 -3.353 -14.396 1.00 3.34 C ATOM 138 O LYS A 10 13.198 -3.763 -15.151 1.00 51.03 O ATOM 139 CB LYS A 10 12.572 -5.518 -13.169 1.00 13.41 C ATOM 140 CG LYS A 10 11.770 -6.558 -12.406 1.00 1.01 C ATOM 141 CD LYS A 10 12.537 -7.863 -12.269 1.00 1.50 C ATOM 142 CE LYS A 10 11.601 -9.061 -12.262 1.00 20.32 C ATOM 143 NZ LYS A 10 12.185 -10.225 -12.985 1.00 33.13 N ATOM 0 H LYS A 10 10.169 -3.906 -12.050 1.00 72.43 H new ATOM 0 HA LYS A 10 12.360 -3.575 -12.270 1.00 22.13 H new ATOM 0 HB2 LYS A 10 12.665 -5.833 -14.208 1.00 13.41 H new ATOM 0 HB3 LYS A 10 13.580 -5.475 -12.758 1.00 13.41 H new ATOM 0 HG2 LYS A 10 11.523 -6.174 -11.416 1.00 1.01 H new ATOM 0 HG3 LYS A 10 10.827 -6.741 -12.921 1.00 1.01 H new ATOM 0 HD2 LYS A 10 13.245 -7.958 -13.092 1.00 1.50 H new ATOM 0 HD3 LYS A 10 13.119 -7.849 -11.348 1.00 1.50 H new ATOM 0 HE2 LYS A 10 11.382 -9.345 -11.233 1.00 20.32 H new ATOM 0 HE3 LYS A 10 10.653 -8.784 -12.724 1.00 20.32 H new ATOM 0 HZ1 LYS A 10 11.517 -11.021 -12.958 1.00 33.13 H new ATOM 0 HZ2 LYS A 10 12.370 -9.962 -13.974 1.00 33.13 H new ATOM 0 HZ3 LYS A 10 13.076 -10.505 -12.529 1.00 33.13 H new ATOM 157 N THR A 11 11.630 -2.238 -14.625 1.00 14.42 N ATOM 158 CA THR A 11 11.877 -1.416 -15.803 1.00 2.24 C ATOM 159 C THR A 11 12.593 -0.122 -15.430 1.00 72.40 C ATOM 160 O THR A 11 13.071 0.607 -16.299 1.00 40.22 O ATOM 161 CB THR A 11 10.566 -1.071 -16.533 1.00 73.43 C ATOM 162 OG1 THR A 11 9.959 0.079 -15.934 1.00 75.31 O ATOM 163 CG2 THR A 11 9.597 -2.244 -16.488 1.00 42.33 C ATOM 0 H THR A 11 10.898 -1.883 -14.009 1.00 14.42 H new ATOM 0 HA THR A 11 12.511 -2.001 -16.469 1.00 2.24 H new ATOM 0 HB THR A 11 10.802 -0.855 -17.575 1.00 73.43 H new ATOM 0 HG1 THR A 11 9.127 0.293 -16.405 1.00 75.31 H new ATOM 0 HG21 THR A 11 8.678 -1.977 -17.010 1.00 42.33 H new ATOM 0 HG22 THR A 11 10.051 -3.109 -16.971 1.00 42.33 H new ATOM 0 HG23 THR A 11 9.368 -2.487 -15.450 1.00 42.33 H new ATOM 171 N CYS A 12 12.664 0.156 -14.133 1.00 12.52 N ATOM 172 CA CYS A 12 13.322 1.362 -13.644 1.00 54.32 C ATOM 173 C CYS A 12 13.569 1.276 -12.141 1.00 32.02 C ATOM 174 O CYS A 12 13.147 0.323 -11.486 1.00 22.13 O ATOM 175 CB CYS A 12 12.474 2.596 -13.963 1.00 21.51 C ATOM 176 SG CYS A 12 11.843 3.464 -12.491 1.00 51.44 S ATOM 0 H CYS A 12 12.274 -0.438 -13.401 1.00 12.52 H new ATOM 0 HA CYS A 12 14.284 1.450 -14.148 1.00 54.32 H new ATOM 0 HB2 CYS A 12 13.071 3.291 -14.554 1.00 21.51 H new ATOM 0 HB3 CYS A 12 11.630 2.294 -14.583 1.00 21.51 H new ATOM 181 N SER A 13 14.255 2.278 -11.601 1.00 13.40 N ATOM 182 CA SER A 13 14.561 2.315 -10.176 1.00 23.32 C ATOM 183 C SER A 13 13.283 2.400 -9.347 1.00 42.01 C ATOM 184 O SER A 13 12.305 3.027 -9.755 1.00 42.24 O ATOM 185 CB SER A 13 15.469 3.504 -9.858 1.00 41.41 C ATOM 186 OG SER A 13 16.832 3.117 -9.846 1.00 21.13 O ATOM 0 H SER A 13 14.610 3.075 -12.129 1.00 13.40 H new ATOM 0 HA SER A 13 15.080 1.392 -9.918 1.00 23.32 H new ATOM 0 HB2 SER A 13 15.317 4.289 -10.598 1.00 41.41 H new ATOM 0 HB3 SER A 13 15.198 3.923 -8.889 1.00 41.41 H new ATOM 0 HG SER A 13 17.391 3.895 -9.642 1.00 21.13 H new ATOM 192 N CYS A 14 13.299 1.765 -8.180 1.00 74.53 N ATOM 193 CA CYS A 14 12.142 1.767 -7.292 1.00 63.44 C ATOM 194 C CYS A 14 12.111 3.034 -6.444 1.00 13.35 C ATOM 195 O CYS A 14 11.066 3.414 -5.915 1.00 34.44 O ATOM 196 CB CYS A 14 12.166 0.534 -6.387 1.00 21.32 C ATOM 197 SG CYS A 14 13.146 -0.854 -7.045 1.00 54.25 S ATOM 0 H CYS A 14 14.101 1.242 -7.827 1.00 74.53 H new ATOM 0 HA CYS A 14 11.242 1.740 -7.907 1.00 63.44 H new ATOM 0 HB2 CYS A 14 12.567 0.819 -5.414 1.00 21.32 H new ATOM 0 HB3 CYS A 14 11.142 0.197 -6.224 1.00 21.32 H new ATOM 202 N ARG A 15 13.263 3.685 -6.318 1.00 72.14 N ATOM 203 CA ARG A 15 13.368 4.909 -5.534 1.00 14.05 C ATOM 204 C ARG A 15 12.864 6.110 -6.329 1.00 35.30 C ATOM 205 O ARG A 15 13.141 7.259 -5.982 1.00 60.41 O ATOM 206 CB ARG A 15 14.817 5.141 -5.103 1.00 10.34 C ATOM 207 CG ARG A 15 14.976 5.394 -3.612 1.00 63.13 C ATOM 208 CD ARG A 15 16.212 4.701 -3.059 1.00 12.31 C ATOM 209 NE ARG A 15 17.444 5.372 -3.466 1.00 34.03 N ATOM 210 CZ ARG A 15 18.657 4.881 -3.240 1.00 30.32 C ATOM 211 NH1 ARG A 15 18.800 3.721 -2.614 1.00 21.40 N ATOM 212 NH2 ARG A 15 19.730 5.550 -3.641 1.00 23.04 N ATOM 0 H ARG A 15 14.137 3.385 -6.749 1.00 72.14 H new ATOM 0 HA ARG A 15 12.745 4.796 -4.646 1.00 14.05 H new ATOM 0 HB2 ARG A 15 15.413 4.272 -5.381 1.00 10.34 H new ATOM 0 HB3 ARG A 15 15.219 5.992 -5.652 1.00 10.34 H new ATOM 0 HG2 ARG A 15 15.046 6.466 -3.429 1.00 63.13 H new ATOM 0 HG3 ARG A 15 14.091 5.038 -3.085 1.00 63.13 H new ATOM 0 HD2 ARG A 15 16.156 4.674 -1.971 1.00 12.31 H new ATOM 0 HD3 ARG A 15 16.232 3.667 -3.403 1.00 12.31 H new ATOM 0 HE ARG A 15 17.368 6.267 -3.950 1.00 34.03 H new ATOM 0 HH11 ARG A 15 17.977 3.204 -2.305 1.00 21.40 H new ATOM 0 HH12 ARG A 15 19.733 3.346 -2.442 1.00 21.40 H new ATOM 0 HH21 ARG A 15 19.624 6.442 -4.123 1.00 23.04 H new ATOM 0 HH22 ARG A 15 20.661 5.172 -3.467 1.00 23.04 H new ATOM 226 N LEU A 16 12.122 5.836 -7.397 1.00 4.21 N ATOM 227 CA LEU A 16 11.579 6.894 -8.243 1.00 25.43 C ATOM 228 C LEU A 16 10.399 7.582 -7.564 1.00 62.41 C ATOM 229 O LEU A 16 10.110 8.748 -7.831 1.00 45.31 O ATOM 230 CB LEU A 16 11.143 6.321 -9.592 1.00 65.24 C ATOM 231 CG LEU A 16 9.656 5.995 -9.735 1.00 2.35 C ATOM 232 CD1 LEU A 16 9.289 5.803 -11.198 1.00 2.42 C ATOM 233 CD2 LEU A 16 9.302 4.755 -8.927 1.00 1.11 C ATOM 0 H LEU A 16 11.883 4.891 -7.698 1.00 4.21 H new ATOM 0 HA LEU A 16 12.362 7.634 -8.406 1.00 25.43 H new ATOM 0 HB2 LEU A 16 11.415 7.033 -10.371 1.00 65.24 H new ATOM 0 HB3 LEU A 16 11.713 5.411 -9.779 1.00 65.24 H new ATOM 0 HG LEU A 16 9.081 6.835 -9.345 1.00 2.35 H new ATOM 0 HD11 LEU A 16 8.227 5.572 -11.279 1.00 2.42 H new ATOM 0 HD12 LEU A 16 9.505 6.718 -11.750 1.00 2.42 H new ATOM 0 HD13 LEU A 16 9.872 4.982 -11.615 1.00 2.42 H new ATOM 0 HD21 LEU A 16 8.240 4.538 -9.040 1.00 1.11 H new ATOM 0 HD22 LEU A 16 9.886 3.908 -9.286 1.00 1.11 H new ATOM 0 HD23 LEU A 16 9.526 4.930 -7.875 1.00 1.11 H new ATOM 245 N TYR A 17 9.722 6.852 -6.684 1.00 41.25 N ATOM 246 CA TYR A 17 8.573 7.392 -5.967 1.00 60.14 C ATOM 247 C TYR A 17 9.007 8.459 -4.967 1.00 41.12 C ATOM 248 O TYR A 17 8.331 9.472 -4.793 1.00 3.43 O ATOM 249 CB TYR A 17 7.826 6.271 -5.242 1.00 55.54 C ATOM 250 CG TYR A 17 8.693 5.486 -4.285 1.00 13.04 C ATOM 251 CD1 TYR A 17 9.144 6.054 -3.100 1.00 0.53 C ATOM 252 CD2 TYR A 17 9.062 4.176 -4.565 1.00 13.22 C ATOM 253 CE1 TYR A 17 9.937 5.341 -2.222 1.00 1.11 C ATOM 254 CE2 TYR A 17 9.853 3.455 -3.692 1.00 61.12 C ATOM 255 CZ TYR A 17 10.288 4.042 -2.522 1.00 65.43 C ATOM 256 OH TYR A 17 11.078 3.327 -1.651 1.00 62.22 O ATOM 0 H TYR A 17 9.949 5.885 -6.450 1.00 41.25 H new ATOM 0 HA TYR A 17 7.906 7.853 -6.695 1.00 60.14 H new ATOM 0 HB2 TYR A 17 6.989 6.700 -4.692 1.00 55.54 H new ATOM 0 HB3 TYR A 17 7.405 5.589 -5.981 1.00 55.54 H new ATOM 0 HD1 TYR A 17 8.870 7.071 -2.861 1.00 0.53 H new ATOM 0 HD2 TYR A 17 8.725 3.714 -5.481 1.00 13.22 H new ATOM 0 HE1 TYR A 17 10.280 5.799 -1.306 1.00 1.11 H new ATOM 0 HE2 TYR A 17 10.129 2.437 -3.924 1.00 61.12 H new ATOM 0 HH TYR A 17 11.232 2.429 -2.011 1.00 62.22 H new ATOM 266 N GLU A 18 10.140 8.222 -4.314 1.00 4.42 N ATOM 267 CA GLU A 18 10.665 9.163 -3.331 1.00 23.12 C ATOM 268 C GLU A 18 10.938 10.522 -3.969 1.00 74.14 C ATOM 269 O GLU A 18 10.799 11.562 -3.325 1.00 53.40 O ATOM 270 CB GLU A 18 11.949 8.616 -2.703 1.00 60.43 C ATOM 271 CG GLU A 18 13.107 8.509 -3.681 1.00 41.02 C ATOM 272 CD GLU A 18 14.347 9.236 -3.198 1.00 62.13 C ATOM 273 OE1 GLU A 18 14.979 8.756 -2.234 1.00 41.11 O ATOM 274 OE2 GLU A 18 14.686 10.285 -3.786 1.00 34.15 O ATOM 0 H GLU A 18 10.712 7.388 -4.447 1.00 4.42 H new ATOM 0 HA GLU A 18 9.913 9.291 -2.552 1.00 23.12 H new ATOM 0 HB2 GLU A 18 12.242 9.261 -1.875 1.00 60.43 H new ATOM 0 HB3 GLU A 18 11.747 7.631 -2.283 1.00 60.43 H new ATOM 0 HG2 GLU A 18 13.346 7.458 -3.842 1.00 41.02 H new ATOM 0 HG3 GLU A 18 12.803 8.918 -4.645 1.00 41.02 H new ATOM 360 N ASN A 25 5.177 16.353 -2.040 1.00 31.43 N ATOM 361 CA ASN A 25 4.323 15.488 -1.234 1.00 74.42 C ATOM 362 C ASN A 25 2.952 16.123 -1.021 1.00 1.25 C ATOM 363 O ASN A 25 1.954 15.426 -0.834 1.00 65.43 O ATOM 364 CB ASN A 25 4.981 15.201 0.117 1.00 14.31 C ATOM 365 CG ASN A 25 3.964 14.937 1.211 1.00 51.41 C ATOM 366 OD1 ASN A 25 3.476 15.865 1.857 1.00 31.10 O ATOM 367 ND2 ASN A 25 3.640 13.667 1.424 1.00 50.35 N ATOM 0 HA ASN A 25 4.189 14.549 -1.771 1.00 74.42 H new ATOM 0 HB2 ASN A 25 5.640 14.338 0.021 1.00 14.31 H new ATOM 0 HB3 ASN A 25 5.605 16.048 0.401 1.00 14.31 H new ATOM 0 HD21 ASN A 25 2.961 13.428 2.147 1.00 50.35 H new ATOM 0 HD22 ASN A 25 4.070 12.930 0.864 1.00 50.35 H new ATOM 374 N HIS A 26 2.911 17.451 -1.049 1.00 52.53 N ATOM 375 CA HIS A 26 1.662 18.182 -0.860 1.00 65.21 C ATOM 376 C HIS A 26 0.671 17.860 -1.974 1.00 34.02 C ATOM 377 O HIS A 26 -0.542 17.909 -1.771 1.00 72.31 O ATOM 378 CB HIS A 26 1.929 19.687 -0.818 1.00 31.23 C ATOM 379 CG HIS A 26 2.957 20.085 0.196 1.00 34.25 C ATOM 380 ND1 HIS A 26 4.304 19.840 0.039 1.00 63.55 N ATOM 381 CD2 HIS A 26 2.828 20.716 1.387 1.00 54.33 C ATOM 382 CE1 HIS A 26 4.960 20.301 1.089 1.00 54.35 C ATOM 383 NE2 HIS A 26 4.087 20.839 1.921 1.00 35.43 N ATOM 0 H HIS A 26 3.727 18.043 -1.201 1.00 52.53 H new ATOM 0 HA HIS A 26 1.227 17.871 0.090 1.00 65.21 H new ATOM 0 HB2 HIS A 26 2.256 20.017 -1.804 1.00 31.23 H new ATOM 0 HB3 HIS A 26 0.996 20.207 -0.601 1.00 31.23 H new ATOM 0 HD2 HIS A 26 1.906 21.059 1.834 1.00 54.33 H new ATOM 0 HE1 HIS A 26 6.028 20.247 1.241 1.00 54.35 H new ATOM 0 HE2 HIS A 26 4.312 21.275 2.815 1.00 35.43 H new ATOM 391 N ALA A 27 1.195 17.532 -3.150 1.00 50.01 N ATOM 392 CA ALA A 27 0.356 17.201 -4.295 1.00 53.21 C ATOM 393 C ALA A 27 -0.585 16.046 -3.971 1.00 31.15 C ATOM 394 O ALA A 27 -1.729 16.018 -4.424 1.00 2.31 O ATOM 395 CB ALA A 27 1.219 16.859 -5.501 1.00 13.14 C ATOM 0 H ALA A 27 2.197 17.488 -3.335 1.00 50.01 H new ATOM 0 HA ALA A 27 -0.252 18.074 -4.533 1.00 53.21 H new ATOM 0 HB1 ALA A 27 0.579 16.614 -6.349 1.00 13.14 H new ATOM 0 HB2 ALA A 27 1.845 17.714 -5.755 1.00 13.14 H new ATOM 0 HB3 ALA A 27 1.852 16.003 -5.265 1.00 13.14 H new ATOM 401 N ALA A 28 -0.096 15.093 -3.184 1.00 5.44 N ATOM 402 CA ALA A 28 -0.893 13.936 -2.798 1.00 15.24 C ATOM 403 C ALA A 28 -1.739 14.239 -1.565 1.00 61.21 C ATOM 404 O ALA A 28 -2.833 13.700 -1.403 1.00 51.35 O ATOM 405 CB ALA A 28 0.006 12.736 -2.541 1.00 44.43 C ATOM 0 H ALA A 28 0.849 15.100 -2.801 1.00 5.44 H new ATOM 0 HA ALA A 28 -1.567 13.700 -3.621 1.00 15.24 H new ATOM 0 HB1 ALA A 28 -0.604 11.879 -2.254 1.00 44.43 H new ATOM 0 HB2 ALA A 28 0.562 12.497 -3.447 1.00 44.43 H new ATOM 0 HB3 ALA A 28 0.704 12.970 -1.738 1.00 44.43 H new ATOM 411 N GLY A 29 -1.223 15.104 -0.697 1.00 53.01 N ATOM 412 CA GLY A 29 -1.944 15.462 0.510 1.00 12.24 C ATOM 413 C GLY A 29 -3.226 16.216 0.218 1.00 12.41 C ATOM 414 O GLY A 29 -4.228 16.044 0.913 1.00 23.24 O ATOM 0 H GLY A 29 -0.319 15.563 -0.808 1.00 53.01 H new ATOM 0 HA2 GLY A 29 -2.178 14.557 1.071 1.00 12.24 H new ATOM 0 HA3 GLY A 29 -1.303 16.074 1.144 1.00 12.24 H new ATOM 418 N ILE A 30 -3.195 17.056 -0.812 1.00 34.54 N ATOM 419 CA ILE A 30 -4.364 17.839 -1.193 1.00 62.01 C ATOM 420 C ILE A 30 -5.227 17.085 -2.199 1.00 64.13 C ATOM 421 O ILE A 30 -6.456 17.127 -2.134 1.00 60.40 O ATOM 422 CB ILE A 30 -3.959 19.197 -1.797 1.00 23.41 C ATOM 423 CG1 ILE A 30 -2.884 19.863 -0.935 1.00 32.51 C ATOM 424 CG2 ILE A 30 -5.175 20.101 -1.930 1.00 3.22 C ATOM 425 CD1 ILE A 30 -3.429 20.501 0.323 1.00 10.24 C ATOM 0 H ILE A 30 -2.374 17.211 -1.397 1.00 34.54 H new ATOM 0 HA ILE A 30 -4.938 18.012 -0.283 1.00 62.01 H new ATOM 0 HB ILE A 30 -3.547 19.027 -2.792 1.00 23.41 H new ATOM 0 HG12 ILE A 30 -2.137 19.118 -0.661 1.00 32.51 H new ATOM 0 HG13 ILE A 30 -2.374 20.623 -1.527 1.00 32.51 H new ATOM 0 HG21 ILE A 30 -4.873 21.057 -2.358 1.00 3.22 H new ATOM 0 HG22 ILE A 30 -5.910 19.628 -2.581 1.00 3.22 H new ATOM 0 HG23 ILE A 30 -5.614 20.267 -0.946 1.00 3.22 H new ATOM 0 HD11 ILE A 30 -2.612 20.953 0.885 1.00 10.24 H new ATOM 0 HD12 ILE A 30 -4.155 21.269 0.056 1.00 10.24 H new ATOM 0 HD13 ILE A 30 -3.914 19.741 0.936 1.00 10.24 H new ATOM 437 N LEU A 31 -4.575 16.394 -3.129 1.00 12.55 N ATOM 438 CA LEU A 31 -5.282 15.628 -4.149 1.00 14.13 C ATOM 439 C LEU A 31 -6.255 14.641 -3.511 1.00 53.15 C ATOM 440 O LEU A 31 -7.349 14.408 -4.028 1.00 44.22 O ATOM 441 CB LEU A 31 -4.285 14.879 -5.035 1.00 14.14 C ATOM 442 CG LEU A 31 -3.779 15.636 -6.263 1.00 24.21 C ATOM 443 CD1 LEU A 31 -3.643 17.119 -5.957 1.00 43.44 C ATOM 444 CD2 LEU A 31 -2.449 15.062 -6.732 1.00 15.01 C ATOM 0 H LEU A 31 -3.558 16.349 -3.197 1.00 12.55 H new ATOM 0 HA LEU A 31 -5.851 16.326 -4.763 1.00 14.13 H new ATOM 0 HB2 LEU A 31 -3.426 14.600 -4.425 1.00 14.14 H new ATOM 0 HB3 LEU A 31 -4.752 13.953 -5.371 1.00 14.14 H new ATOM 0 HG LEU A 31 -4.507 15.517 -7.065 1.00 24.21 H new ATOM 0 HD11 LEU A 31 -3.282 17.642 -6.843 1.00 43.44 H new ATOM 0 HD12 LEU A 31 -4.614 17.522 -5.669 1.00 43.44 H new ATOM 0 HD13 LEU A 31 -2.936 17.258 -5.140 1.00 43.44 H new ATOM 0 HD21 LEU A 31 -2.103 15.613 -7.607 1.00 15.01 H new ATOM 0 HD22 LEU A 31 -1.713 15.151 -5.933 1.00 15.01 H new ATOM 0 HD23 LEU A 31 -2.578 14.011 -6.992 1.00 15.01 H new ATOM 456 N THR A 32 -5.851 14.064 -2.384 1.00 14.22 N ATOM 457 CA THR A 32 -6.687 13.103 -1.675 1.00 11.40 C ATOM 458 C THR A 32 -7.493 13.783 -0.573 1.00 65.34 C ATOM 459 O THR A 32 -8.639 13.416 -0.312 1.00 21.31 O ATOM 460 CB THR A 32 -5.843 11.974 -1.056 1.00 23.33 C ATOM 461 OG1 THR A 32 -6.689 11.063 -0.345 1.00 62.11 O ATOM 462 CG2 THR A 32 -4.792 12.539 -0.112 1.00 64.33 C ATOM 0 H THR A 32 -4.950 14.245 -1.942 1.00 14.22 H new ATOM 0 HA THR A 32 -7.370 12.675 -2.409 1.00 11.40 H new ATOM 0 HB THR A 32 -5.337 11.445 -1.863 1.00 23.33 H new ATOM 0 HG1 THR A 32 -6.145 10.347 0.044 1.00 62.11 H new ATOM 0 HG21 THR A 32 -4.208 11.723 0.313 1.00 64.33 H new ATOM 0 HG22 THR A 32 -4.132 13.209 -0.662 1.00 64.33 H new ATOM 0 HG23 THR A 32 -5.282 13.090 0.690 1.00 64.33 H new ATOM 470 N LEU A 33 -6.887 14.775 0.070 1.00 61.14 N ATOM 471 CA LEU A 33 -7.549 15.507 1.144 1.00 42.11 C ATOM 472 C LEU A 33 -8.130 16.820 0.630 1.00 15.20 C ATOM 473 O LEU A 33 -7.407 17.686 0.141 1.00 62.13 O ATOM 474 CB LEU A 33 -6.564 15.783 2.282 1.00 73.23 C ATOM 475 CG LEU A 33 -7.176 15.952 3.673 1.00 75.43 C ATOM 476 CD1 LEU A 33 -6.311 15.272 4.723 1.00 52.13 C ATOM 477 CD2 LEU A 33 -7.357 17.427 4.001 1.00 63.43 C ATOM 0 H LEU A 33 -5.939 15.091 -0.134 1.00 61.14 H new ATOM 0 HA LEU A 33 -8.366 14.892 1.520 1.00 42.11 H new ATOM 0 HB2 LEU A 33 -5.845 14.964 2.320 1.00 73.23 H new ATOM 0 HB3 LEU A 33 -6.005 16.687 2.041 1.00 73.23 H new ATOM 0 HG LEU A 33 -8.157 15.477 3.677 1.00 75.43 H new ATOM 0 HD11 LEU A 33 -6.762 15.403 5.707 1.00 52.13 H new ATOM 0 HD12 LEU A 33 -6.234 14.208 4.498 1.00 52.13 H new ATOM 0 HD13 LEU A 33 -5.316 15.717 4.718 1.00 52.13 H new ATOM 0 HD21 LEU A 33 -7.794 17.528 4.995 1.00 63.43 H new ATOM 0 HD22 LEU A 33 -6.388 17.926 3.978 1.00 63.43 H new ATOM 0 HD23 LEU A 33 -8.019 17.885 3.266 1.00 63.43 H new