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 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= -0.258 K(o=-0.26,f=-1.1!) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 3.599 3.463 1.518 1.00 34.25 N ATOM 16 CA PRO A 2 3.409 2.504 0.426 1.00 52.11 C ATOM 17 C PRO A 2 4.596 2.472 -0.530 1.00 43.11 C ATOM 18 O PRO A 2 5.325 3.456 -0.665 1.00 12.24 O ATOM 19 CB PRO A 2 2.160 3.025 -0.290 1.00 31.31 C ATOM 20 CG PRO A 2 2.126 4.482 0.019 1.00 60.31 C ATOM 21 CD PRO A 2 2.703 4.626 1.400 1.00 63.12 C ATOM 0 HA PRO A 2 3.312 1.482 0.793 1.00 52.11 H new ATOM 0 HB2 PRO A 2 2.217 2.849 -1.364 1.00 31.31 H new ATOM 0 HB3 PRO A 2 1.261 2.523 0.067 1.00 31.31 H new ATOM 0 HG2 PRO A 2 2.708 5.049 -0.708 1.00 60.31 H new ATOM 0 HG3 PRO A 2 1.106 4.865 -0.020 1.00 60.31 H new ATOM 0 HD2 PRO A 2 3.246 5.565 1.513 1.00 63.12 H new ATOM 0 HD3 PRO A 2 1.925 4.613 2.164 1.00 63.12 H new ATOM 29 N LEU A 3 4.786 1.336 -1.193 1.00 10.44 N ATOM 30 CA LEU A 3 5.886 1.176 -2.138 1.00 12.44 C ATOM 31 C LEU A 3 5.546 1.813 -3.482 1.00 32.44 C ATOM 32 O LEU A 3 4.397 2.158 -3.760 1.00 22.30 O ATOM 33 CB LEU A 3 6.208 -0.307 -2.329 1.00 52.44 C ATOM 34 CG LEU A 3 5.872 -0.895 -3.700 1.00 40.44 C ATOM 35 CD1 LEU A 3 6.489 -2.276 -3.855 1.00 4.24 C ATOM 36 CD2 LEU A 3 4.365 -0.957 -3.899 1.00 54.23 C ATOM 0 H LEU A 3 4.193 0.512 -1.094 1.00 10.44 H new ATOM 0 HA LEU A 3 6.761 1.681 -1.729 1.00 12.44 H new ATOM 0 HB2 LEU A 3 7.272 -0.454 -2.144 1.00 52.44 H new ATOM 0 HB3 LEU A 3 5.671 -0.876 -1.570 1.00 52.44 H new ATOM 0 HG LEU A 3 6.293 -0.244 -4.466 1.00 40.44 H new ATOM 0 HD11 LEU A 3 6.239 -2.678 -4.837 1.00 4.24 H new ATOM 0 HD12 LEU A 3 7.572 -2.204 -3.758 1.00 4.24 H new ATOM 0 HD13 LEU A 3 6.099 -2.938 -3.082 1.00 4.24 H new ATOM 0 HD21 LEU A 3 4.145 -1.378 -4.880 1.00 54.23 H new ATOM 0 HD22 LEU A 3 3.922 -1.585 -3.126 1.00 54.23 H new ATOM 0 HD23 LEU A 3 3.948 0.048 -3.833 1.00 54.23 H new ATOM 48 N PRO A 4 6.567 1.970 -4.337 1.00 53.41 N ATOM 49 CA PRO A 4 6.400 2.563 -5.668 1.00 23.05 C ATOM 50 C PRO A 4 5.620 1.656 -6.613 1.00 22.22 C ATOM 51 O PRO A 4 5.594 0.437 -6.438 1.00 41.45 O ATOM 52 CB PRO A 4 7.839 2.738 -6.160 1.00 51.13 C ATOM 53 CG PRO A 4 8.622 1.711 -5.417 1.00 14.42 C ATOM 54 CD PRO A 4 7.962 1.582 -4.072 1.00 21.23 C ATOM 0 HA PRO A 4 5.831 3.492 -5.633 1.00 23.05 H new ATOM 0 HB2 PRO A 4 7.910 2.587 -7.237 1.00 51.13 H new ATOM 0 HB3 PRO A 4 8.208 3.743 -5.954 1.00 51.13 H new ATOM 0 HG2 PRO A 4 8.618 0.758 -5.947 1.00 14.42 H new ATOM 0 HG3 PRO A 4 9.664 2.014 -5.313 1.00 14.42 H new ATOM 0 HD2 PRO A 4 8.030 0.564 -3.687 1.00 21.23 H new ATOM 0 HD3 PRO A 4 8.427 2.234 -3.332 1.00 21.23 H new ATOM 62 N ASP A 5 4.986 2.257 -7.613 1.00 44.15 N ATOM 63 CA ASP A 5 4.206 1.503 -8.588 1.00 25.32 C ATOM 64 C ASP A 5 5.060 1.130 -9.796 1.00 1.11 C ATOM 65 O ASP A 5 5.047 -0.015 -10.250 1.00 10.35 O ATOM 66 CB ASP A 5 2.990 2.314 -9.038 1.00 24.03 C ATOM 67 CG ASP A 5 2.614 3.394 -8.042 1.00 61.41 C ATOM 68 OD1 ASP A 5 1.948 3.068 -7.037 1.00 22.03 O ATOM 69 OD2 ASP A 5 2.986 4.564 -8.268 1.00 22.13 O ATOM 0 H ASP A 5 4.997 3.265 -7.770 1.00 44.15 H new ATOM 0 HA ASP A 5 3.864 0.585 -8.110 1.00 25.32 H new ATOM 0 HB2 ASP A 5 3.200 2.772 -10.005 1.00 24.03 H new ATOM 0 HB3 ASP A 5 2.142 1.644 -9.180 1.00 24.03 H new ATOM 74 N CYS A 6 5.801 2.104 -10.314 1.00 11.24 N ATOM 75 CA CYS A 6 6.660 1.880 -11.470 1.00 51.21 C ATOM 76 C CYS A 6 7.681 0.783 -11.185 1.00 31.42 C ATOM 77 O CYS A 6 8.289 0.231 -12.103 1.00 32.13 O ATOM 78 CB CYS A 6 7.380 3.174 -11.855 1.00 52.12 C ATOM 79 SG CYS A 6 9.120 3.244 -11.322 1.00 23.42 S ATOM 0 H CYS A 6 5.824 3.057 -9.951 1.00 11.24 H new ATOM 0 HA CYS A 6 6.032 1.560 -12.301 1.00 51.21 H new ATOM 0 HB2 CYS A 6 7.338 3.292 -12.938 1.00 52.12 H new ATOM 0 HB3 CYS A 6 6.844 4.018 -11.421 1.00 52.12 H new ATOM 84 N CYS A 7 7.864 0.471 -9.906 1.00 62.53 N ATOM 85 CA CYS A 7 8.811 -0.560 -9.498 1.00 71.33 C ATOM 86 C CYS A 7 8.179 -1.946 -9.590 1.00 71.33 C ATOM 87 O CYS A 7 8.875 -2.946 -9.767 1.00 73.42 O ATOM 88 CB CYS A 7 9.294 -0.302 -8.070 1.00 1.02 C ATOM 89 SG CYS A 7 10.865 -1.126 -7.656 1.00 2.11 S ATOM 0 H CYS A 7 7.369 0.918 -9.134 1.00 62.53 H new ATOM 0 HA CYS A 7 9.664 -0.523 -10.175 1.00 71.33 H new ATOM 0 HB2 CYS A 7 9.410 0.772 -7.926 1.00 1.02 H new ATOM 0 HB3 CYS A 7 8.526 -0.636 -7.372 1.00 1.02 H new ATOM 94 N ARG A 8 6.856 -1.997 -9.469 1.00 44.32 N ATOM 95 CA ARG A 8 6.131 -3.259 -9.538 1.00 35.23 C ATOM 96 C ARG A 8 5.943 -3.701 -10.986 1.00 50.43 C ATOM 97 O ARG A 8 5.939 -4.894 -11.285 1.00 73.42 O ATOM 98 CB ARG A 8 4.769 -3.127 -8.853 1.00 52.13 C ATOM 99 CG ARG A 8 3.778 -4.207 -9.255 1.00 32.23 C ATOM 100 CD ARG A 8 2.569 -4.224 -8.333 1.00 32.55 C ATOM 101 NE ARG A 8 1.746 -3.027 -8.486 1.00 25.34 N ATOM 102 CZ ARG A 8 0.845 -2.873 -9.449 1.00 45.15 C ATOM 103 NH1 ARG A 8 0.652 -3.835 -10.341 1.00 33.23 N ATOM 104 NH2 ARG A 8 0.136 -1.754 -9.523 1.00 33.22 N ATOM 0 H ARG A 8 6.265 -1.179 -9.323 1.00 44.32 H new ATOM 0 HA ARG A 8 6.720 -4.016 -9.019 1.00 35.23 H new ATOM 0 HB2 ARG A 8 4.910 -3.159 -7.773 1.00 52.13 H new ATOM 0 HB3 ARG A 8 4.346 -2.151 -9.090 1.00 52.13 H new ATOM 0 HG2 ARG A 8 3.452 -4.039 -10.281 1.00 32.23 H new ATOM 0 HG3 ARG A 8 4.269 -5.180 -9.231 1.00 32.23 H new ATOM 0 HD2 ARG A 8 1.966 -5.108 -8.542 1.00 32.55 H new ATOM 0 HD3 ARG A 8 2.903 -4.304 -7.299 1.00 32.55 H new ATOM 0 HE ARG A 8 1.870 -2.268 -7.816 1.00 25.34 H new ATOM 0 HH11 ARG A 8 1.196 -4.696 -10.288 1.00 33.23 H new ATOM 0 HH12 ARG A 8 -0.041 -3.714 -11.080 1.00 33.23 H new ATOM 0 HH21 ARG A 8 0.283 -1.011 -8.840 1.00 33.22 H new ATOM 0 HH22 ARG A 8 -0.556 -1.637 -10.263 1.00 33.22 H new ATOM 118 N GLN A 9 5.788 -2.729 -11.880 1.00 73.21 N ATOM 119 CA GLN A 9 5.598 -3.018 -13.297 1.00 24.44 C ATOM 120 C GLN A 9 6.915 -2.900 -14.057 1.00 22.40 C ATOM 121 O GLN A 9 6.992 -3.225 -15.242 1.00 55.23 O ATOM 122 CB GLN A 9 4.561 -2.068 -13.899 1.00 25.54 C ATOM 123 CG GLN A 9 3.197 -2.156 -13.233 1.00 64.33 C ATOM 124 CD GLN A 9 2.074 -2.361 -14.230 1.00 70.42 C ATOM 125 OE1 GLN A 9 1.812 -1.502 -15.073 1.00 35.44 O ATOM 126 NE2 GLN A 9 1.403 -3.504 -14.140 1.00 43.11 N ATOM 0 H GLN A 9 5.790 -1.736 -11.648 1.00 73.21 H new ATOM 0 HA GLN A 9 5.237 -4.042 -13.388 1.00 24.44 H new ATOM 0 HB2 GLN A 9 4.929 -1.045 -13.821 1.00 25.54 H new ATOM 0 HB3 GLN A 9 4.452 -2.288 -14.961 1.00 25.54 H new ATOM 0 HG2 GLN A 9 3.198 -2.979 -12.518 1.00 64.33 H new ATOM 0 HG3 GLN A 9 3.013 -1.243 -12.667 1.00 64.33 H new ATOM 0 HE21 GLN A 9 1.654 -4.188 -13.426 1.00 43.11 H new ATOM 0 HE22 GLN A 9 0.637 -3.698 -14.785 1.00 43.11 H new ATOM 135 N LYS A 10 7.951 -2.434 -13.368 1.00 11.32 N ATOM 136 CA LYS A 10 9.266 -2.273 -13.977 1.00 30.24 C ATOM 137 C LYS A 10 9.205 -1.309 -15.157 1.00 1.11 C ATOM 138 O LYS A 10 9.787 -1.564 -16.212 1.00 4.13 O ATOM 139 CB LYS A 10 9.805 -3.629 -14.439 1.00 45.42 C ATOM 140 CG LYS A 10 10.137 -4.573 -13.297 1.00 34.41 C ATOM 141 CD LYS A 10 11.343 -4.093 -12.508 1.00 21.01 C ATOM 142 CE LYS A 10 12.272 -5.244 -12.154 1.00 32.33 C ATOM 143 NZ LYS A 10 12.817 -5.113 -10.774 1.00 40.12 N ATOM 0 H LYS A 10 7.905 -2.161 -12.386 1.00 11.32 H new ATOM 0 HA LYS A 10 9.939 -1.858 -13.227 1.00 30.24 H new ATOM 0 HB2 LYS A 10 9.067 -4.102 -15.087 1.00 45.42 H new ATOM 0 HB3 LYS A 10 10.701 -3.469 -15.039 1.00 45.42 H new ATOM 0 HG2 LYS A 10 9.277 -4.658 -12.633 1.00 34.41 H new ATOM 0 HG3 LYS A 10 10.334 -5.569 -13.693 1.00 34.41 H new ATOM 0 HD2 LYS A 10 11.888 -3.350 -13.091 1.00 21.01 H new ATOM 0 HD3 LYS A 10 11.009 -3.600 -11.595 1.00 21.01 H new ATOM 0 HE2 LYS A 10 11.732 -6.187 -12.243 1.00 32.33 H new ATOM 0 HE3 LYS A 10 13.095 -5.279 -12.868 1.00 32.33 H new ATOM 0 HZ1 LYS A 10 13.445 -5.917 -10.571 1.00 40.12 H new ATOM 0 HZ2 LYS A 10 13.354 -4.226 -10.695 1.00 40.12 H new ATOM 0 HZ3 LYS A 10 12.033 -5.105 -10.090 1.00 40.12 H new ATOM 157 N THR A 11 8.497 -0.199 -14.972 1.00 44.44 N ATOM 158 CA THR A 11 8.361 0.804 -16.021 1.00 60.03 C ATOM 159 C THR A 11 9.305 1.978 -15.786 1.00 61.53 C ATOM 160 O THR A 11 9.492 2.823 -16.662 1.00 73.43 O ATOM 161 CB THR A 11 6.917 1.332 -16.110 1.00 35.43 C ATOM 162 OG1 THR A 11 6.833 2.633 -15.517 1.00 60.53 O ATOM 163 CG2 THR A 11 5.952 0.387 -15.409 1.00 74.12 C ATOM 0 H THR A 11 8.009 0.028 -14.106 1.00 44.44 H new ATOM 0 HA THR A 11 8.620 0.315 -16.960 1.00 60.03 H new ATOM 0 HB THR A 11 6.641 1.395 -17.163 1.00 35.43 H new ATOM 0 HG1 THR A 11 5.912 2.962 -15.579 1.00 60.53 H new ATOM 0 HG21 THR A 11 4.938 0.780 -15.485 1.00 74.12 H new ATOM 0 HG22 THR A 11 5.997 -0.595 -15.881 1.00 74.12 H new ATOM 0 HG23 THR A 11 6.229 0.297 -14.359 1.00 74.12 H new ATOM 171 N CYS A 12 9.899 2.024 -14.599 1.00 3.23 N ATOM 172 CA CYS A 12 10.825 3.094 -14.248 1.00 1.32 C ATOM 173 C CYS A 12 11.562 2.773 -12.951 1.00 21.51 C ATOM 174 O CYS A 12 11.281 1.768 -12.298 1.00 60.40 O ATOM 175 CB CYS A 12 10.075 4.420 -14.105 1.00 73.05 C ATOM 176 SG CYS A 12 9.727 4.896 -12.382 1.00 11.12 S ATOM 0 H CYS A 12 9.756 1.332 -13.863 1.00 3.23 H new ATOM 0 HA CYS A 12 11.558 3.183 -15.050 1.00 1.32 H new ATOM 0 HB2 CYS A 12 10.660 5.209 -14.577 1.00 73.05 H new ATOM 0 HB3 CYS A 12 9.133 4.353 -14.649 1.00 73.05 H new ATOM 181 N SER A 13 12.506 3.633 -12.584 1.00 43.21 N ATOM 182 CA SER A 13 13.286 3.439 -11.367 1.00 44.45 C ATOM 183 C SER A 13 12.419 3.640 -10.128 1.00 43.24 C ATOM 184 O SER A 13 11.470 4.425 -10.141 1.00 23.13 O ATOM 185 CB SER A 13 14.471 4.407 -11.337 1.00 25.52 C ATOM 186 OG SER A 13 15.329 4.197 -12.445 1.00 43.32 O ATOM 0 H SER A 13 12.750 4.471 -13.112 1.00 43.21 H new ATOM 0 HA SER A 13 13.661 2.416 -11.364 1.00 44.45 H new ATOM 0 HB2 SER A 13 14.106 5.434 -11.345 1.00 25.52 H new ATOM 0 HB3 SER A 13 15.029 4.275 -10.410 1.00 25.52 H new ATOM 0 HG SER A 13 16.077 4.829 -12.404 1.00 43.32 H new ATOM 192 N CYS A 14 12.752 2.925 -9.059 1.00 1.31 N ATOM 193 CA CYS A 14 12.005 3.023 -7.811 1.00 24.34 C ATOM 194 C CYS A 14 12.686 3.988 -6.844 1.00 35.22 C ATOM 195 O CYS A 14 12.502 3.898 -5.630 1.00 4.23 O ATOM 196 CB CYS A 14 11.873 1.643 -7.162 1.00 53.24 C ATOM 197 SG CYS A 14 12.219 0.255 -8.290 1.00 44.22 S ATOM 0 H CYS A 14 13.534 2.271 -9.032 1.00 1.31 H new ATOM 0 HA CYS A 14 11.011 3.407 -8.041 1.00 24.34 H new ATOM 0 HB2 CYS A 14 12.554 1.586 -6.313 1.00 53.24 H new ATOM 0 HB3 CYS A 14 10.863 1.534 -6.768 1.00 53.24 H new ATOM 202 N ARG A 15 13.470 4.910 -7.391 1.00 64.04 N ATOM 203 CA ARG A 15 14.179 5.891 -6.578 1.00 54.12 C ATOM 204 C ARG A 15 13.596 7.287 -6.780 1.00 70.11 C ATOM 205 O ARG A 15 13.843 8.195 -5.986 1.00 14.34 O ATOM 206 CB ARG A 15 15.668 5.893 -6.926 1.00 3.41 C ATOM 207 CG ARG A 15 16.382 7.178 -6.538 1.00 24.24 C ATOM 208 CD ARG A 15 17.860 6.935 -6.272 1.00 50.22 C ATOM 209 NE ARG A 15 18.709 7.860 -7.019 1.00 21.34 N ATOM 210 CZ ARG A 15 19.987 7.624 -7.295 1.00 11.24 C ATOM 211 NH1 ARG A 15 20.560 6.500 -6.888 1.00 60.21 N ATOM 212 NH2 ARG A 15 20.694 8.514 -7.979 1.00 2.21 N ATOM 0 H ARG A 15 13.631 4.999 -8.394 1.00 64.04 H new ATOM 0 HA ARG A 15 14.059 5.613 -5.531 1.00 54.12 H new ATOM 0 HB2 ARG A 15 16.151 5.054 -6.425 1.00 3.41 H new ATOM 0 HB3 ARG A 15 15.782 5.733 -7.998 1.00 3.41 H new ATOM 0 HG2 ARG A 15 16.271 7.913 -7.335 1.00 24.24 H new ATOM 0 HG3 ARG A 15 15.916 7.600 -5.648 1.00 24.24 H new ATOM 0 HD2 ARG A 15 18.059 7.041 -5.206 1.00 50.22 H new ATOM 0 HD3 ARG A 15 18.114 5.910 -6.543 1.00 50.22 H new ATOM 0 HE ARG A 15 18.298 8.734 -7.346 1.00 21.34 H new ATOM 0 HH11 ARG A 15 20.020 5.814 -6.362 1.00 60.21 H new ATOM 0 HH12 ARG A 15 21.541 6.322 -7.101 1.00 60.21 H new ATOM 0 HH21 ARG A 15 20.256 9.380 -8.293 1.00 2.21 H new ATOM 0 HH22 ARG A 15 21.675 8.332 -8.191 1.00 2.21 H new ATOM 226 N LEU A 16 12.823 7.451 -7.848 1.00 33.42 N ATOM 227 CA LEU A 16 12.205 8.736 -8.155 1.00 71.12 C ATOM 228 C LEU A 16 11.034 9.015 -7.219 1.00 32.04 C ATOM 229 O LEU A 16 10.772 10.164 -6.860 1.00 63.53 O ATOM 230 CB LEU A 16 11.727 8.760 -9.608 1.00 45.03 C ATOM 231 CG LEU A 16 11.422 7.400 -10.237 1.00 52.11 C ATOM 232 CD1 LEU A 16 10.402 6.643 -9.401 1.00 74.23 C ATOM 233 CD2 LEU A 16 10.923 7.572 -11.664 1.00 54.52 C ATOM 0 H LEU A 16 12.609 6.710 -8.516 1.00 33.42 H new ATOM 0 HA LEU A 16 12.954 9.515 -8.012 1.00 71.12 H new ATOM 0 HB2 LEU A 16 10.828 9.373 -9.663 1.00 45.03 H new ATOM 0 HB3 LEU A 16 12.488 9.255 -10.212 1.00 45.03 H new ATOM 0 HG LEU A 16 12.343 6.818 -10.264 1.00 52.11 H new ATOM 0 HD11 LEU A 16 10.197 5.678 -9.864 1.00 74.23 H new ATOM 0 HD12 LEU A 16 10.797 6.488 -8.397 1.00 74.23 H new ATOM 0 HD13 LEU A 16 9.479 7.220 -9.342 1.00 74.23 H new ATOM 0 HD21 LEU A 16 10.711 6.594 -12.096 1.00 54.52 H new ATOM 0 HD22 LEU A 16 10.013 8.172 -11.661 1.00 54.52 H new ATOM 0 HD23 LEU A 16 11.687 8.073 -12.259 1.00 54.52 H new ATOM 245 N TYR A 17 10.334 7.957 -6.824 1.00 54.31 N ATOM 246 CA TYR A 17 9.190 8.088 -5.929 1.00 2.31 C ATOM 247 C TYR A 17 9.638 8.497 -4.529 1.00 42.51 C ATOM 248 O TYR A 17 8.959 9.265 -3.849 1.00 0.44 O ATOM 249 CB TYR A 17 8.414 6.772 -5.864 1.00 13.04 C ATOM 250 CG TYR A 17 8.873 5.852 -4.755 1.00 2.30 C ATOM 251 CD1 TYR A 17 10.187 5.403 -4.699 1.00 31.24 C ATOM 252 CD2 TYR A 17 7.994 5.432 -3.765 1.00 21.12 C ATOM 253 CE1 TYR A 17 10.611 4.562 -3.688 1.00 63.21 C ATOM 254 CE2 TYR A 17 8.410 4.592 -2.750 1.00 1.23 C ATOM 255 CZ TYR A 17 9.719 4.160 -2.716 1.00 24.22 C ATOM 256 OH TYR A 17 10.137 3.322 -1.707 1.00 43.12 O ATOM 0 H TYR A 17 10.539 6.999 -7.109 1.00 54.31 H new ATOM 0 HA TYR A 17 8.538 8.867 -6.325 1.00 2.31 H new ATOM 0 HB2 TYR A 17 7.355 6.991 -5.728 1.00 13.04 H new ATOM 0 HB3 TYR A 17 8.513 6.254 -6.818 1.00 13.04 H new ATOM 0 HD1 TYR A 17 10.888 5.717 -5.458 1.00 31.24 H new ATOM 0 HD2 TYR A 17 6.968 5.768 -3.789 1.00 21.12 H new ATOM 0 HE1 TYR A 17 11.635 4.221 -3.659 1.00 63.21 H new ATOM 0 HE2 TYR A 17 7.714 4.276 -1.987 1.00 1.23 H new ATOM 0 HH TYR A 17 9.387 3.136 -1.105 1.00 43.12 H new ATOM 266 N GLU A 18 10.787 7.978 -4.107 1.00 41.52 N ATOM 267 CA GLU A 18 11.326 8.289 -2.789 1.00 4.44 C ATOM 268 C GLU A 18 11.557 9.790 -2.635 1.00 51.11 C ATOM 269 O GLU A 18 11.409 10.344 -1.545 1.00 1.21 O ATOM 270 CB GLU A 18 12.637 7.535 -2.558 1.00 64.24 C ATOM 271 CG GLU A 18 12.507 6.369 -1.592 1.00 43.33 C ATOM 272 CD GLU A 18 12.718 6.782 -0.148 1.00 52.14 C ATOM 273 OE1 GLU A 18 11.800 7.400 0.431 1.00 32.52 O ATOM 274 OE2 GLU A 18 13.800 6.488 0.402 1.00 54.45 O ATOM 0 H GLU A 18 11.362 7.341 -4.659 1.00 41.52 H new ATOM 0 HA GLU A 18 10.597 7.972 -2.044 1.00 4.44 H new ATOM 0 HB2 GLU A 18 13.006 7.164 -3.514 1.00 64.24 H new ATOM 0 HB3 GLU A 18 13.384 8.231 -2.176 1.00 64.24 H new ATOM 0 HG2 GLU A 18 11.518 5.923 -1.698 1.00 43.33 H new ATOM 0 HG3 GLU A 18 13.233 5.600 -1.856 1.00 43.33 H new ATOM 360 N ASN A 25 5.407 13.469 0.750 1.00 30.53 N ATOM 361 CA ASN A 25 4.543 12.435 0.190 1.00 5.15 C ATOM 362 C ASN A 25 3.145 12.982 -0.081 1.00 4.53 C ATOM 363 O ASN A 25 2.445 12.510 -0.976 1.00 72.33 O ATOM 364 CB ASN A 25 4.460 11.240 1.143 1.00 52.34 C ATOM 365 CG ASN A 25 4.528 11.656 2.599 1.00 14.14 C ATOM 366 OD1 ASN A 25 5.561 12.128 3.074 1.00 32.03 O ATOM 367 ND2 ASN A 25 3.423 11.482 3.316 1.00 25.23 N ATOM 0 HA ASN A 25 4.975 12.108 -0.756 1.00 5.15 H new ATOM 0 HB2 ASN A 25 3.530 10.701 0.965 1.00 52.34 H new ATOM 0 HB3 ASN A 25 5.275 10.549 0.927 1.00 52.34 H new ATOM 0 HD21 ASN A 25 3.408 11.743 4.302 1.00 25.23 H new ATOM 0 HD22 ASN A 25 2.589 11.087 2.881 1.00 25.23 H new ATOM 374 N HIS A 26 2.746 13.982 0.699 1.00 51.43 N ATOM 375 CA HIS A 26 1.432 14.596 0.542 1.00 33.31 C ATOM 376 C HIS A 26 1.300 15.255 -0.827 1.00 52.43 C ATOM 377 O HIS A 26 0.203 15.354 -1.376 1.00 51.02 O ATOM 378 CB HIS A 26 1.193 15.628 1.644 1.00 50.51 C ATOM 379 CG HIS A 26 0.296 15.139 2.739 1.00 4.34 C ATOM 380 ND1 HIS A 26 -1.028 15.508 2.849 1.00 4.24 N ATOM 381 CD2 HIS A 26 0.540 14.304 3.776 1.00 21.02 C ATOM 382 CE1 HIS A 26 -1.559 14.922 3.908 1.00 51.45 C ATOM 383 NE2 HIS A 26 -0.629 14.186 4.487 1.00 23.42 N ATOM 0 H HIS A 26 3.313 14.384 1.445 1.00 51.43 H new ATOM 0 HA HIS A 26 0.680 13.811 0.621 1.00 33.31 H new ATOM 0 HB2 HIS A 26 2.152 15.917 2.073 1.00 50.51 H new ATOM 0 HB3 HIS A 26 0.758 16.525 1.202 1.00 50.51 H new ATOM 0 HD2 HIS A 26 1.479 13.821 4.002 1.00 21.02 H new ATOM 0 HE1 HIS A 26 -2.580 15.028 4.243 1.00 51.45 H new ATOM 0 HE2 HIS A 26 -0.758 13.621 5.326 1.00 23.42 H new ATOM 391 N ALA A 27 2.425 15.706 -1.372 1.00 51.24 N ATOM 392 CA ALA A 27 2.435 16.355 -2.678 1.00 12.25 C ATOM 393 C ALA A 27 1.838 15.447 -3.747 1.00 63.41 C ATOM 394 O ALA A 27 1.140 15.909 -4.648 1.00 75.14 O ATOM 395 CB ALA A 27 3.852 16.759 -3.056 1.00 24.44 C ATOM 0 H ALA A 27 3.341 15.634 -0.930 1.00 51.24 H new ATOM 0 HA ALA A 27 1.818 17.252 -2.615 1.00 12.25 H new ATOM 0 HB1 ALA A 27 3.844 17.242 -4.033 1.00 24.44 H new ATOM 0 HB2 ALA A 27 4.244 17.452 -2.311 1.00 24.44 H new ATOM 0 HB3 ALA A 27 4.485 15.872 -3.095 1.00 24.44 H new ATOM 401 N ALA A 28 2.119 14.152 -3.641 1.00 44.01 N ATOM 402 CA ALA A 28 1.609 13.179 -4.599 1.00 23.32 C ATOM 403 C ALA A 28 0.205 12.720 -4.220 1.00 40.34 C ATOM 404 O ALA A 28 -0.602 12.383 -5.085 1.00 74.20 O ATOM 405 CB ALA A 28 2.549 11.986 -4.690 1.00 63.33 C ATOM 0 H ALA A 28 2.697 13.753 -2.901 1.00 44.01 H new ATOM 0 HA ALA A 28 1.555 13.661 -5.575 1.00 23.32 H new ATOM 0 HB1 ALA A 28 2.156 11.267 -5.409 1.00 63.33 H new ATOM 0 HB2 ALA A 28 3.534 12.323 -5.015 1.00 63.33 H new ATOM 0 HB3 ALA A 28 2.632 11.512 -3.712 1.00 63.33 H new ATOM 411 N GLY A 29 -0.080 12.710 -2.922 1.00 5.05 N ATOM 412 CA GLY A 29 -1.387 12.290 -2.452 1.00 1.22 C ATOM 413 C GLY A 29 -2.470 13.301 -2.772 1.00 10.33 C ATOM 414 O GLY A 29 -3.616 12.932 -3.028 1.00 54.22 O ATOM 0 H GLY A 29 0.571 12.985 -2.187 1.00 5.05 H new ATOM 0 HA2 GLY A 29 -1.643 11.332 -2.906 1.00 1.22 H new ATOM 0 HA3 GLY A 29 -1.349 12.132 -1.374 1.00 1.22 H new ATOM 418 N ILE A 30 -2.108 14.579 -2.755 1.00 44.40 N ATOM 419 CA ILE A 30 -3.058 15.646 -3.045 1.00 4.20 C ATOM 420 C ILE A 30 -3.154 15.904 -4.545 1.00 31.31 C ATOM 421 O ILE A 30 -4.248 16.057 -5.091 1.00 23.14 O ATOM 422 CB ILE A 30 -2.667 16.956 -2.335 1.00 35.13 C ATOM 423 CG1 ILE A 30 -2.603 16.741 -0.821 1.00 51.22 C ATOM 424 CG2 ILE A 30 -3.657 18.059 -2.677 1.00 55.20 C ATOM 425 CD1 ILE A 30 -3.952 16.826 -0.141 1.00 25.40 C ATOM 0 H ILE A 30 -1.164 14.901 -2.543 1.00 44.40 H new ATOM 0 HA ILE A 30 -4.027 15.315 -2.672 1.00 4.20 H new ATOM 0 HB ILE A 30 -1.680 17.260 -2.682 1.00 35.13 H new ATOM 0 HG12 ILE A 30 -2.164 15.764 -0.619 1.00 51.22 H new ATOM 0 HG13 ILE A 30 -1.937 17.486 -0.384 1.00 51.22 H new ATOM 0 HG21 ILE A 30 -3.368 18.978 -2.168 1.00 55.20 H new ATOM 0 HG22 ILE A 30 -3.658 18.226 -3.754 1.00 55.20 H new ATOM 0 HG23 ILE A 30 -4.656 17.765 -2.354 1.00 55.20 H new ATOM 0 HD11 ILE A 30 -3.830 16.664 0.930 1.00 25.40 H new ATOM 0 HD12 ILE A 30 -4.384 17.812 -0.312 1.00 25.40 H new ATOM 0 HD13 ILE A 30 -4.615 16.063 -0.550 1.00 25.40 H new ATOM 437 N LEU A 31 -2.003 15.948 -5.207 1.00 14.50 N ATOM 438 CA LEU A 31 -1.957 16.185 -6.646 1.00 12.43 C ATOM 439 C LEU A 31 -2.697 15.087 -7.402 1.00 71.05 C ATOM 440 O LEU A 31 -3.268 15.327 -8.467 1.00 12.01 O ATOM 441 CB LEU A 31 -0.506 16.261 -7.124 1.00 11.23 C ATOM 442 CG LEU A 31 0.179 14.923 -7.405 1.00 54.33 C ATOM 443 CD1 LEU A 31 -0.351 14.313 -8.694 1.00 13.25 C ATOM 444 CD2 LEU A 31 1.688 15.102 -7.479 1.00 21.21 C ATOM 0 H LEU A 31 -1.090 15.823 -4.771 1.00 14.50 H new ATOM 0 HA LEU A 31 -2.450 17.136 -6.849 1.00 12.43 H new ATOM 0 HB2 LEU A 31 -0.475 16.860 -8.034 1.00 11.23 H new ATOM 0 HB3 LEU A 31 0.076 16.793 -6.372 1.00 11.23 H new ATOM 0 HG LEU A 31 -0.046 14.241 -6.585 1.00 54.33 H new ATOM 0 HD11 LEU A 31 0.148 13.361 -8.878 1.00 13.25 H new ATOM 0 HD12 LEU A 31 -1.425 14.149 -8.604 1.00 13.25 H new ATOM 0 HD13 LEU A 31 -0.156 14.991 -9.525 1.00 13.25 H new ATOM 0 HD21 LEU A 31 2.159 14.140 -7.680 1.00 21.21 H new ATOM 0 HD22 LEU A 31 1.933 15.800 -8.280 1.00 21.21 H new ATOM 0 HD23 LEU A 31 2.055 15.495 -6.531 1.00 21.21 H new ATOM 456 N THR A 32 -2.685 13.880 -6.845 1.00 40.02 N ATOM 457 CA THR A 32 -3.355 12.745 -7.466 1.00 72.32 C ATOM 458 C THR A 32 -4.833 12.709 -7.095 1.00 73.42 C ATOM 459 O THR A 32 -5.693 12.481 -7.948 1.00 3.02 O ATOM 460 CB THR A 32 -2.702 11.412 -7.054 1.00 45.21 C ATOM 461 OG1 THR A 32 -3.297 10.330 -7.778 1.00 62.23 O ATOM 462 CG2 THR A 32 -2.855 11.174 -5.559 1.00 65.25 C ATOM 0 H THR A 32 -2.218 13.664 -5.964 1.00 40.02 H new ATOM 0 HA THR A 32 -3.256 12.871 -8.544 1.00 72.32 H new ATOM 0 HB THR A 32 -1.639 11.465 -7.291 1.00 45.21 H new ATOM 0 HG1 THR A 32 -2.875 9.487 -7.511 1.00 62.23 H new ATOM 0 HG21 THR A 32 -2.386 10.227 -5.291 1.00 65.25 H new ATOM 0 HG22 THR A 32 -2.375 11.984 -5.011 1.00 65.25 H new ATOM 0 HG23 THR A 32 -3.914 11.140 -5.302 1.00 65.25 H new ATOM 470 N LEU A 33 -5.124 12.935 -5.819 1.00 23.12 N ATOM 471 CA LEU A 33 -6.500 12.929 -5.335 1.00 2.15 C ATOM 472 C LEU A 33 -6.836 14.242 -4.634 1.00 30.41 C ATOM 473 O LEU A 33 -6.491 14.446 -3.471 1.00 41.54 O ATOM 474 CB LEU A 33 -6.720 11.756 -4.378 1.00 4.14 C ATOM 475 CG LEU A 33 -7.613 10.627 -4.894 1.00 3.24 C ATOM 476 CD1 LEU A 33 -7.103 9.279 -4.408 1.00 40.12 C ATOM 477 CD2 LEU A 33 -9.054 10.844 -4.455 1.00 5.23 C ATOM 0 H LEU A 33 -4.425 13.125 -5.100 1.00 23.12 H new ATOM 0 HA LEU A 33 -7.161 12.817 -6.194 1.00 2.15 H new ATOM 0 HB2 LEU A 33 -5.748 11.335 -4.122 1.00 4.14 H new ATOM 0 HB3 LEU A 33 -7.153 12.142 -3.455 1.00 4.14 H new ATOM 0 HG LEU A 33 -7.581 10.633 -5.984 1.00 3.24 H new ATOM 0 HD11 LEU A 33 -7.751 8.488 -4.785 1.00 40.12 H new ATOM 0 HD12 LEU A 33 -6.088 9.121 -4.772 1.00 40.12 H new ATOM 0 HD13 LEU A 33 -7.104 9.261 -3.318 1.00 40.12 H new ATOM 0 HD21 LEU A 33 -9.675 10.031 -4.831 1.00 5.23 H new ATOM 0 HD22 LEU A 33 -9.103 10.865 -3.366 1.00 5.23 H new ATOM 0 HD23 LEU A 33 -9.417 11.792 -4.853 1.00 5.23 H new