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= -0.0933 K(o=-0.093,f=-0.67) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.96 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -152:sc= 0.427 USER MOD Single : A 25 ASN : amide:sc= -1.27! C(o=-1.3!,f=-3.5!) USER MOD Single : A 26 HIS : no HD1:sc= -0.29 X(o=-0.29,f=-0.15) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 4.700 1.898 1.420 1.00 63.02 N ATOM 16 CA PRO A 2 4.300 1.368 0.113 1.00 31.20 C ATOM 17 C PRO A 2 5.357 1.608 -0.959 1.00 5.32 C ATOM 18 O PRO A 2 5.802 2.738 -1.164 1.00 44.51 O ATOM 19 CB PRO A 2 3.024 2.148 -0.210 1.00 55.35 C ATOM 20 CG PRO A 2 3.151 3.419 0.557 1.00 24.31 C ATOM 21 CD PRO A 2 3.900 3.070 1.814 1.00 71.42 C ATOM 0 HA PRO A 2 4.161 0.287 0.137 1.00 31.20 H new ATOM 0 HB2 PRO A 2 2.937 2.338 -1.280 1.00 55.35 H new ATOM 0 HB3 PRO A 2 2.135 1.593 0.088 1.00 55.35 H new ATOM 0 HG2 PRO A 2 3.687 4.172 -0.021 1.00 24.31 H new ATOM 0 HG3 PRO A 2 2.170 3.834 0.789 1.00 24.31 H new ATOM 0 HD2 PRO A 2 4.531 3.894 2.147 1.00 71.42 H new ATOM 0 HD3 PRO A 2 3.221 2.836 2.634 1.00 71.42 H new ATOM 29 N LEU A 3 5.756 0.540 -1.640 1.00 61.12 N ATOM 30 CA LEU A 3 6.762 0.635 -2.693 1.00 31.05 C ATOM 31 C LEU A 3 6.174 1.262 -3.953 1.00 1.35 C ATOM 32 O LEU A 3 4.959 1.400 -4.098 1.00 44.23 O ATOM 33 CB LEU A 3 7.325 -0.751 -3.014 1.00 11.42 C ATOM 34 CG LEU A 3 6.960 -1.322 -4.384 1.00 73.22 C ATOM 35 CD1 LEU A 3 7.796 -2.555 -4.688 1.00 63.25 C ATOM 36 CD2 LEU A 3 5.476 -1.654 -4.446 1.00 12.24 C ATOM 0 H LEU A 3 5.399 -0.402 -1.482 1.00 61.12 H new ATOM 0 HA LEU A 3 7.569 1.274 -2.334 1.00 31.05 H new ATOM 0 HB2 LEU A 3 8.411 -0.706 -2.939 1.00 11.42 H new ATOM 0 HB3 LEU A 3 6.981 -1.447 -2.249 1.00 11.42 H new ATOM 0 HG LEU A 3 7.175 -0.566 -5.140 1.00 73.22 H new ATOM 0 HD11 LEU A 3 7.522 -2.948 -5.667 1.00 63.25 H new ATOM 0 HD12 LEU A 3 8.853 -2.288 -4.687 1.00 63.25 H new ATOM 0 HD13 LEU A 3 7.613 -3.315 -3.928 1.00 63.25 H new ATOM 0 HD21 LEU A 3 5.235 -2.059 -5.429 1.00 12.24 H new ATOM 0 HD22 LEU A 3 5.236 -2.392 -3.680 1.00 12.24 H new ATOM 0 HD23 LEU A 3 4.893 -0.749 -4.274 1.00 12.24 H new ATOM 48 N PRO A 4 7.055 1.650 -4.887 1.00 12.11 N ATOM 49 CA PRO A 4 6.646 2.266 -6.153 1.00 1.54 C ATOM 50 C PRO A 4 5.949 1.278 -7.080 1.00 74.54 C ATOM 51 O PRO A 4 6.159 0.068 -6.986 1.00 4.34 O ATOM 52 CB PRO A 4 7.970 2.731 -6.765 1.00 11.45 C ATOM 53 CG PRO A 4 8.999 1.833 -6.169 1.00 14.41 C ATOM 54 CD PRO A 4 8.517 1.516 -4.780 1.00 43.30 C ATOM 0 HA PRO A 4 5.925 3.069 -6.001 1.00 1.54 H new ATOM 0 HB2 PRO A 4 7.954 2.649 -7.852 1.00 11.45 H new ATOM 0 HB3 PRO A 4 8.171 3.776 -6.527 1.00 11.45 H new ATOM 0 HG2 PRO A 4 9.113 0.924 -6.760 1.00 14.41 H new ATOM 0 HG3 PRO A 4 9.974 2.320 -6.142 1.00 14.41 H new ATOM 0 HD2 PRO A 4 8.807 0.511 -4.474 1.00 43.30 H new ATOM 0 HD3 PRO A 4 8.931 2.205 -4.044 1.00 43.30 H new ATOM 62 N ASP A 5 5.118 1.799 -7.977 1.00 2.04 N ATOM 63 CA ASP A 5 4.391 0.962 -8.923 1.00 74.50 C ATOM 64 C ASP A 5 5.196 0.763 -10.203 1.00 71.43 C ATOM 65 O ASP A 5 5.322 -0.356 -10.703 1.00 2.05 O ATOM 66 CB ASP A 5 3.034 1.586 -9.251 1.00 54.22 C ATOM 67 CG ASP A 5 2.550 2.524 -8.163 1.00 13.30 C ATOM 68 OD1 ASP A 5 2.407 2.070 -7.009 1.00 32.22 O ATOM 69 OD2 ASP A 5 2.313 3.713 -8.466 1.00 21.24 O ATOM 0 H ASP A 5 4.932 2.798 -8.068 1.00 2.04 H new ATOM 0 HA ASP A 5 4.232 -0.012 -8.460 1.00 74.50 H new ATOM 0 HB2 ASP A 5 3.106 2.132 -10.192 1.00 54.22 H new ATOM 0 HB3 ASP A 5 2.299 0.794 -9.398 1.00 54.22 H new ATOM 74 N CYS A 6 5.738 1.855 -10.731 1.00 21.01 N ATOM 75 CA CYS A 6 6.530 1.802 -11.954 1.00 10.02 C ATOM 76 C CYS A 6 7.712 0.850 -11.796 1.00 33.41 C ATOM 77 O CYS A 6 8.368 0.490 -12.773 1.00 64.34 O ATOM 78 CB CYS A 6 7.033 3.199 -12.322 1.00 13.54 C ATOM 79 SG CYS A 6 8.765 3.514 -11.852 1.00 74.02 S ATOM 0 H CYS A 6 5.643 2.788 -10.331 1.00 21.01 H new ATOM 0 HA CYS A 6 5.891 1.430 -12.755 1.00 10.02 H new ATOM 0 HB2 CYS A 6 6.928 3.339 -13.398 1.00 13.54 H new ATOM 0 HB3 CYS A 6 6.396 3.941 -11.840 1.00 13.54 H new ATOM 84 N CYS A 7 7.977 0.445 -10.558 1.00 73.33 N ATOM 85 CA CYS A 7 9.079 -0.466 -10.270 1.00 54.54 C ATOM 86 C CYS A 7 8.636 -1.919 -10.415 1.00 53.42 C ATOM 87 O CYS A 7 9.447 -2.800 -10.698 1.00 61.32 O ATOM 88 CB CYS A 7 9.613 -0.222 -8.858 1.00 31.14 C ATOM 89 SG CYS A 7 11.097 -1.195 -8.446 1.00 41.12 S ATOM 0 H CYS A 7 7.443 0.733 -9.738 1.00 73.33 H new ATOM 0 HA CYS A 7 9.874 -0.274 -10.990 1.00 54.54 H new ATOM 0 HB2 CYS A 7 9.844 0.837 -8.746 1.00 31.14 H new ATOM 0 HB3 CYS A 7 8.828 -0.455 -8.139 1.00 31.14 H new ATOM 94 N ARG A 8 7.344 -2.160 -10.219 1.00 54.15 N ATOM 95 CA ARG A 8 6.793 -3.505 -10.327 1.00 73.42 C ATOM 96 C ARG A 8 6.563 -3.884 -11.788 1.00 1.45 C ATOM 97 O ARG A 8 6.761 -5.034 -12.179 1.00 14.44 O ATOM 98 CB ARG A 8 5.478 -3.605 -9.551 1.00 23.03 C ATOM 99 CG ARG A 8 5.648 -4.114 -8.129 1.00 2.45 C ATOM 100 CD ARG A 8 4.894 -5.416 -7.909 1.00 2.22 C ATOM 101 NE ARG A 8 5.189 -6.006 -6.606 1.00 2.12 N ATOM 102 CZ ARG A 8 4.667 -7.152 -6.183 1.00 2.21 C ATOM 103 NH1 ARG A 8 3.829 -7.828 -6.956 1.00 54.53 N ATOM 104 NH2 ARG A 8 4.984 -7.624 -4.984 1.00 62.32 N ATOM 0 H ARG A 8 6.659 -1.441 -9.985 1.00 54.15 H new ATOM 0 HA ARG A 8 7.514 -4.200 -9.898 1.00 73.42 H new ATOM 0 HB2 ARG A 8 5.007 -2.622 -9.522 1.00 23.03 H new ATOM 0 HB3 ARG A 8 4.799 -4.268 -10.087 1.00 23.03 H new ATOM 0 HG2 ARG A 8 6.707 -4.266 -7.920 1.00 2.45 H new ATOM 0 HG3 ARG A 8 5.289 -3.361 -7.427 1.00 2.45 H new ATOM 0 HD2 ARG A 8 3.823 -5.232 -7.990 1.00 2.22 H new ATOM 0 HD3 ARG A 8 5.156 -6.124 -8.695 1.00 2.22 H new ATOM 0 HE ARG A 8 5.831 -5.511 -5.987 1.00 2.12 H new ATOM 0 HH11 ARG A 8 3.583 -7.469 -7.878 1.00 54.53 H new ATOM 0 HH12 ARG A 8 3.430 -8.708 -6.628 1.00 54.53 H new ATOM 0 HH21 ARG A 8 5.629 -7.107 -4.386 1.00 62.32 H new ATOM 0 HH22 ARG A 8 4.583 -8.504 -4.660 1.00 62.32 H new ATOM 118 N GLN A 9 6.145 -2.908 -12.587 1.00 53.03 N ATOM 119 CA GLN A 9 5.887 -3.140 -14.004 1.00 2.53 C ATOM 120 C GLN A 9 7.123 -2.825 -14.840 1.00 51.53 C ATOM 121 O GLN A 9 7.156 -3.089 -16.042 1.00 63.12 O ATOM 122 CB GLN A 9 4.707 -2.288 -14.475 1.00 60.10 C ATOM 123 CG GLN A 9 3.425 -2.543 -13.700 1.00 34.44 C ATOM 124 CD GLN A 9 2.238 -2.806 -14.605 1.00 74.42 C ATOM 125 OE1 GLN A 9 2.163 -2.284 -15.718 1.00 10.13 O ATOM 126 NE2 GLN A 9 1.301 -3.620 -14.133 1.00 20.55 N ATOM 0 H GLN A 9 5.978 -1.950 -12.278 1.00 53.03 H new ATOM 0 HA GLN A 9 5.640 -4.194 -14.136 1.00 2.53 H new ATOM 0 HB2 GLN A 9 4.972 -1.234 -14.386 1.00 60.10 H new ATOM 0 HB3 GLN A 9 4.528 -2.483 -15.532 1.00 60.10 H new ATOM 0 HG2 GLN A 9 3.569 -3.397 -13.038 1.00 34.44 H new ATOM 0 HG3 GLN A 9 3.210 -1.682 -13.067 1.00 34.44 H new ATOM 0 HE21 GLN A 9 1.403 -4.031 -13.205 1.00 20.55 H new ATOM 0 HE22 GLN A 9 0.479 -3.834 -14.698 1.00 20.55 H new ATOM 135 N LYS A 10 8.138 -2.257 -14.197 1.00 73.21 N ATOM 136 CA LYS A 10 9.377 -1.906 -14.881 1.00 30.25 C ATOM 137 C LYS A 10 9.134 -0.822 -15.925 1.00 52.05 C ATOM 138 O LYS A 10 9.646 -0.896 -17.043 1.00 52.41 O ATOM 139 CB LYS A 10 9.985 -3.143 -15.546 1.00 33.34 C ATOM 140 CG LYS A 10 9.543 -4.452 -14.915 1.00 33.24 C ATOM 141 CD LYS A 10 10.682 -5.455 -14.854 1.00 65.25 C ATOM 142 CE LYS A 10 10.568 -6.356 -13.634 1.00 64.02 C ATOM 143 NZ LYS A 10 11.632 -6.070 -12.632 1.00 42.21 N ATOM 0 H LYS A 10 8.127 -2.030 -13.203 1.00 73.21 H new ATOM 0 HA LYS A 10 10.076 -1.520 -14.139 1.00 30.25 H new ATOM 0 HB2 LYS A 10 9.713 -3.148 -16.602 1.00 33.34 H new ATOM 0 HB3 LYS A 10 11.072 -3.074 -15.497 1.00 33.34 H new ATOM 0 HG2 LYS A 10 9.169 -4.264 -13.909 1.00 33.24 H new ATOM 0 HG3 LYS A 10 8.717 -4.873 -15.489 1.00 33.24 H new ATOM 0 HD2 LYS A 10 10.681 -6.064 -15.758 1.00 65.25 H new ATOM 0 HD3 LYS A 10 11.634 -4.925 -14.828 1.00 65.25 H new ATOM 0 HE2 LYS A 10 9.589 -6.221 -13.173 1.00 64.02 H new ATOM 0 HE3 LYS A 10 10.633 -7.399 -13.945 1.00 64.02 H new ATOM 0 HZ1 LYS A 10 11.520 -6.705 -11.816 1.00 42.21 H new ATOM 0 HZ2 LYS A 10 12.566 -6.223 -13.064 1.00 42.21 H new ATOM 0 HZ3 LYS A 10 11.555 -5.082 -12.316 1.00 42.21 H new ATOM 157 N THR A 11 8.350 0.186 -15.555 1.00 20.12 N ATOM 158 CA THR A 11 8.039 1.285 -16.460 1.00 5.44 C ATOM 159 C THR A 11 8.938 2.488 -16.193 1.00 32.35 C ATOM 160 O THR A 11 8.983 3.430 -16.984 1.00 13.12 O ATOM 161 CB THR A 11 6.567 1.720 -16.331 1.00 4.21 C ATOM 162 OG1 THR A 11 6.476 2.916 -15.549 1.00 45.51 O ATOM 163 CG2 THR A 11 5.733 0.623 -15.687 1.00 23.00 C ATOM 0 H THR A 11 7.919 0.264 -14.634 1.00 20.12 H new ATOM 0 HA THR A 11 8.215 0.920 -17.472 1.00 5.44 H new ATOM 0 HB THR A 11 6.179 1.910 -17.332 1.00 4.21 H new ATOM 0 HG1 THR A 11 5.537 3.187 -15.473 1.00 45.51 H new ATOM 0 HG21 THR A 11 4.697 0.953 -15.606 1.00 23.00 H new ATOM 0 HG22 THR A 11 5.780 -0.277 -16.300 1.00 23.00 H new ATOM 0 HG23 THR A 11 6.123 0.406 -14.693 1.00 23.00 H new ATOM 171 N CYS A 12 9.653 2.449 -15.073 1.00 70.03 N ATOM 172 CA CYS A 12 10.551 3.535 -14.701 1.00 43.32 C ATOM 173 C CYS A 12 11.291 3.210 -13.407 1.00 2.11 C ATOM 174 O CYS A 12 11.032 2.188 -12.772 1.00 3.14 O ATOM 175 CB CYS A 12 9.768 4.840 -14.540 1.00 65.12 C ATOM 176 SG CYS A 12 9.220 5.172 -12.835 1.00 53.11 S ATOM 0 H CYS A 12 9.627 1.676 -14.407 1.00 70.03 H new ATOM 0 HA CYS A 12 11.285 3.655 -15.498 1.00 43.32 H new ATOM 0 HB2 CYS A 12 10.390 5.669 -14.878 1.00 65.12 H new ATOM 0 HB3 CYS A 12 8.895 4.810 -15.192 1.00 65.12 H new ATOM 181 N SER A 13 12.213 4.087 -13.022 1.00 50.23 N ATOM 182 CA SER A 13 12.993 3.892 -11.806 1.00 2.30 C ATOM 183 C SER A 13 12.084 3.817 -10.583 1.00 53.13 C ATOM 184 O SER A 13 11.023 4.442 -10.544 1.00 62.44 O ATOM 185 CB SER A 13 14.003 5.029 -11.635 1.00 63.42 C ATOM 186 OG SER A 13 14.856 5.126 -12.763 1.00 3.44 O ATOM 0 H SER A 13 12.438 4.939 -13.535 1.00 50.23 H new ATOM 0 HA SER A 13 13.530 2.948 -11.896 1.00 2.30 H new ATOM 0 HB2 SER A 13 13.474 5.971 -11.493 1.00 63.42 H new ATOM 0 HB3 SER A 13 14.599 4.859 -10.738 1.00 63.42 H new ATOM 0 HG SER A 13 15.491 5.861 -12.631 1.00 3.44 H new ATOM 192 N CYS A 14 12.507 3.048 -9.586 1.00 35.22 N ATOM 193 CA CYS A 14 11.732 2.889 -8.361 1.00 20.21 C ATOM 194 C CYS A 14 12.050 4.003 -7.368 1.00 24.55 C ATOM 195 O CYS A 14 11.214 4.864 -7.097 1.00 2.53 O ATOM 196 CB CYS A 14 12.018 1.527 -7.725 1.00 75.45 C ATOM 197 SG CYS A 14 12.568 0.255 -8.908 1.00 51.12 S ATOM 0 H CYS A 14 13.382 2.525 -9.602 1.00 35.22 H new ATOM 0 HA CYS A 14 10.675 2.947 -8.619 1.00 20.21 H new ATOM 0 HB2 CYS A 14 12.783 1.649 -6.958 1.00 75.45 H new ATOM 0 HB3 CYS A 14 11.116 1.176 -7.223 1.00 75.45 H new ATOM 202 N ARG A 15 13.265 3.978 -6.828 1.00 71.53 N ATOM 203 CA ARG A 15 13.694 4.984 -5.865 1.00 32.14 C ATOM 204 C ARG A 15 13.210 6.371 -6.276 1.00 13.44 C ATOM 205 O ARG A 15 13.098 7.273 -5.444 1.00 43.42 O ATOM 206 CB ARG A 15 15.218 4.981 -5.736 1.00 42.15 C ATOM 207 CG ARG A 15 15.773 6.215 -5.044 1.00 65.02 C ATOM 208 CD ARG A 15 15.553 6.157 -3.541 1.00 14.13 C ATOM 209 NE ARG A 15 16.490 5.250 -2.884 1.00 45.32 N ATOM 210 CZ ARG A 15 17.777 5.529 -2.702 1.00 75.31 C ATOM 211 NH1 ARG A 15 18.275 6.682 -3.125 1.00 13.54 N ATOM 212 NH2 ARG A 15 18.567 4.652 -2.096 1.00 11.22 N ATOM 0 H ARG A 15 13.969 3.272 -7.042 1.00 71.53 H new ATOM 0 HA ARG A 15 13.255 4.736 -4.899 1.00 32.14 H new ATOM 0 HB2 ARG A 15 15.525 4.095 -5.181 1.00 42.15 H new ATOM 0 HB3 ARG A 15 15.658 4.903 -6.730 1.00 42.15 H new ATOM 0 HG2 ARG A 15 16.839 6.302 -5.254 1.00 65.02 H new ATOM 0 HG3 ARG A 15 15.294 7.107 -5.449 1.00 65.02 H new ATOM 0 HD2 ARG A 15 15.661 7.157 -3.120 1.00 14.13 H new ATOM 0 HD3 ARG A 15 14.532 5.834 -3.337 1.00 14.13 H new ATOM 0 HE ARG A 15 16.138 4.354 -2.547 1.00 45.32 H new ATOM 0 HH11 ARG A 15 17.670 7.358 -3.592 1.00 13.54 H new ATOM 0 HH12 ARG A 15 19.263 6.893 -2.984 1.00 13.54 H new ATOM 0 HH21 ARG A 15 18.187 3.764 -1.770 1.00 11.22 H new ATOM 0 HH22 ARG A 15 19.554 4.866 -1.957 1.00 11.22 H new ATOM 226 N LEU A 16 12.924 6.535 -7.562 1.00 50.35 N ATOM 227 CA LEU A 16 12.452 7.813 -8.085 1.00 2.13 C ATOM 228 C LEU A 16 11.233 8.302 -7.309 1.00 22.31 C ATOM 229 O LEU A 16 11.090 9.496 -7.046 1.00 55.15 O ATOM 230 CB LEU A 16 12.108 7.684 -9.570 1.00 33.35 C ATOM 231 CG LEU A 16 10.621 7.749 -9.922 1.00 22.42 C ATOM 232 CD1 LEU A 16 10.435 7.922 -11.421 1.00 70.22 C ATOM 233 CD2 LEU A 16 9.902 6.499 -9.434 1.00 44.11 C ATOM 0 H LEU A 16 13.010 5.799 -8.263 1.00 50.35 H new ATOM 0 HA LEU A 16 13.252 8.544 -7.967 1.00 2.13 H new ATOM 0 HB2 LEU A 16 12.624 8.476 -10.112 1.00 33.35 H new ATOM 0 HB3 LEU A 16 12.506 6.737 -9.934 1.00 33.35 H new ATOM 0 HG LEU A 16 10.186 8.613 -9.420 1.00 22.42 H new ATOM 0 HD11 LEU A 16 9.371 7.966 -11.653 1.00 70.22 H new ATOM 0 HD12 LEU A 16 10.915 8.846 -11.743 1.00 70.22 H new ATOM 0 HD13 LEU A 16 10.885 7.078 -11.943 1.00 70.22 H new ATOM 0 HD21 LEU A 16 8.845 6.563 -9.693 1.00 44.11 H new ATOM 0 HD22 LEU A 16 10.339 5.620 -9.907 1.00 44.11 H new ATOM 0 HD23 LEU A 16 10.006 6.418 -8.352 1.00 44.11 H new ATOM 245 N TYR A 17 10.359 7.371 -6.943 1.00 62.20 N ATOM 246 CA TYR A 17 9.152 7.706 -6.197 1.00 42.51 C ATOM 247 C TYR A 17 9.496 8.169 -4.784 1.00 72.24 C ATOM 248 O TYR A 17 8.857 9.070 -4.243 1.00 2.43 O ATOM 249 CB TYR A 17 8.213 6.501 -6.137 1.00 32.22 C ATOM 250 CG TYR A 17 8.339 5.698 -4.862 1.00 10.13 C ATOM 251 CD1 TYR A 17 9.531 5.066 -4.530 1.00 41.40 C ATOM 252 CD2 TYR A 17 7.266 5.572 -3.988 1.00 52.20 C ATOM 253 CE1 TYR A 17 9.650 4.331 -3.367 1.00 4.45 C ATOM 254 CE2 TYR A 17 7.376 4.840 -2.821 1.00 44.45 C ATOM 255 CZ TYR A 17 8.570 4.222 -2.515 1.00 65.55 C ATOM 256 OH TYR A 17 8.686 3.491 -1.355 1.00 13.43 O ATOM 0 H TYR A 17 10.464 6.378 -7.151 1.00 62.20 H new ATOM 0 HA TYR A 17 8.650 8.523 -6.715 1.00 42.51 H new ATOM 0 HB2 TYR A 17 7.184 6.847 -6.238 1.00 32.22 H new ATOM 0 HB3 TYR A 17 8.416 5.850 -6.988 1.00 32.22 H new ATOM 0 HD1 TYR A 17 10.379 5.151 -5.193 1.00 41.40 H new ATOM 0 HD2 TYR A 17 6.329 6.055 -4.225 1.00 52.20 H new ATOM 0 HE1 TYR A 17 10.583 3.844 -3.126 1.00 4.45 H new ATOM 0 HE2 TYR A 17 6.532 4.753 -2.153 1.00 44.45 H new ATOM 0 HH TYR A 17 7.808 3.135 -1.104 1.00 13.43 H new ATOM 266 N GLU A 18 10.510 7.544 -4.194 1.00 62.05 N ATOM 267 CA GLU A 18 10.939 7.891 -2.845 1.00 21.13 C ATOM 268 C GLU A 18 11.367 9.354 -2.769 1.00 20.31 C ATOM 269 O GLU A 18 11.185 10.013 -1.745 1.00 2.34 O ATOM 270 CB GLU A 18 12.093 6.987 -2.404 1.00 53.22 C ATOM 271 CG GLU A 18 11.875 6.341 -1.046 1.00 43.13 C ATOM 272 CD GLU A 18 12.068 7.314 0.100 1.00 1.34 C ATOM 273 OE1 GLU A 18 12.335 8.504 -0.169 1.00 14.12 O ATOM 274 OE2 GLU A 18 11.952 6.885 1.268 1.00 52.33 O ATOM 0 H GLU A 18 11.049 6.795 -4.629 1.00 62.05 H new ATOM 0 HA GLU A 18 10.093 7.742 -2.173 1.00 21.13 H new ATOM 0 HB2 GLU A 18 12.237 6.205 -3.150 1.00 53.22 H new ATOM 0 HB3 GLU A 18 13.012 7.573 -2.375 1.00 53.22 H new ATOM 0 HG2 GLU A 18 10.867 5.928 -1.002 1.00 43.13 H new ATOM 0 HG3 GLU A 18 12.566 5.506 -0.930 1.00 43.13 H new ATOM 360 N ASN A 25 5.436 14.372 0.182 1.00 23.31 N ATOM 361 CA ASN A 25 4.378 13.404 -0.086 1.00 42.40 C ATOM 362 C ASN A 25 3.023 14.097 -0.198 1.00 5.11 C ATOM 363 O ASN A 25 2.130 13.627 -0.903 1.00 41.22 O ATOM 364 CB ASN A 25 4.333 12.347 1.019 1.00 3.10 C ATOM 365 CG ASN A 25 2.946 11.764 1.205 1.00 12.12 C ATOM 366 OD1 ASN A 25 2.013 12.465 1.598 1.00 4.33 O ATOM 367 ND2 ASN A 25 2.803 10.474 0.923 1.00 4.31 N ATOM 0 HA ASN A 25 4.597 12.917 -1.036 1.00 42.40 H new ATOM 0 HB2 ASN A 25 5.032 11.545 0.780 1.00 3.10 H new ATOM 0 HB3 ASN A 25 4.666 12.791 1.957 1.00 3.10 H new ATOM 0 HD21 ASN A 25 1.893 10.027 1.029 1.00 4.31 H new ATOM 0 HD22 ASN A 25 3.604 9.931 0.600 1.00 4.31 H new ATOM 374 N HIS A 26 2.878 15.218 0.502 1.00 22.34 N ATOM 375 CA HIS A 26 1.633 15.977 0.481 1.00 72.50 C ATOM 376 C HIS A 26 1.339 16.499 -0.922 1.00 50.01 C ATOM 377 O HIS A 26 0.181 16.681 -1.297 1.00 62.43 O ATOM 378 CB HIS A 26 1.704 17.143 1.467 1.00 24.44 C ATOM 379 CG HIS A 26 0.642 17.101 2.522 1.00 54.11 C ATOM 380 ND1 HIS A 26 0.763 17.739 3.738 1.00 23.25 N ATOM 381 CD2 HIS A 26 -0.568 16.495 2.536 1.00 33.41 C ATOM 382 CE1 HIS A 26 -0.325 17.525 4.456 1.00 71.20 C ATOM 383 NE2 HIS A 26 -1.149 16.773 3.749 1.00 72.11 N ATOM 0 H HIS A 26 3.607 15.621 1.091 1.00 22.34 H new ATOM 0 HA HIS A 26 0.825 15.309 0.778 1.00 72.50 H new ATOM 0 HB2 HIS A 26 2.682 17.142 1.948 1.00 24.44 H new ATOM 0 HB3 HIS A 26 1.620 18.080 0.916 1.00 24.44 H new ATOM 0 HD2 HIS A 26 -0.997 15.903 1.741 1.00 33.41 H new ATOM 0 HE1 HIS A 26 -0.509 17.901 5.452 1.00 71.20 H new ATOM 0 HE2 HIS A 26 -2.067 16.451 4.054 1.00 72.11 H new ATOM 391 N ALA A 27 2.395 16.739 -1.692 1.00 3.30 N ATOM 392 CA ALA A 27 2.250 17.240 -3.053 1.00 63.44 C ATOM 393 C ALA A 27 1.382 16.307 -3.891 1.00 41.13 C ATOM 394 O ALA A 27 0.614 16.756 -4.741 1.00 52.04 O ATOM 395 CB ALA A 27 3.617 17.415 -3.700 1.00 35.44 C ATOM 0 H ALA A 27 3.360 16.595 -1.396 1.00 3.30 H new ATOM 0 HA ALA A 27 1.756 18.210 -3.006 1.00 63.44 H new ATOM 0 HB1 ALA A 27 3.493 17.790 -4.716 1.00 35.44 H new ATOM 0 HB2 ALA A 27 4.206 18.126 -3.120 1.00 35.44 H new ATOM 0 HB3 ALA A 27 4.132 16.455 -3.728 1.00 35.44 H new ATOM 401 N ALA A 28 1.510 15.007 -3.646 1.00 44.32 N ATOM 402 CA ALA A 28 0.736 14.012 -4.378 1.00 24.15 C ATOM 403 C ALA A 28 -0.625 13.788 -3.727 1.00 5.30 C ATOM 404 O ALA A 28 -1.606 13.487 -4.405 1.00 42.33 O ATOM 405 CB ALA A 28 1.506 12.702 -4.460 1.00 74.25 C ATOM 0 H ALA A 28 2.142 14.618 -2.946 1.00 44.32 H new ATOM 0 HA ALA A 28 0.569 14.387 -5.388 1.00 24.15 H new ATOM 0 HB1 ALA A 28 0.917 11.967 -5.009 1.00 74.25 H new ATOM 0 HB2 ALA A 28 2.452 12.868 -4.976 1.00 74.25 H new ATOM 0 HB3 ALA A 28 1.702 12.331 -3.454 1.00 74.25 H new ATOM 411 N GLY A 29 -0.676 13.937 -2.407 1.00 20.14 N ATOM 412 CA GLY A 29 -1.922 13.746 -1.687 1.00 5.34 C ATOM 413 C GLY A 29 -2.965 14.784 -2.049 1.00 11.43 C ATOM 414 O GLY A 29 -4.154 14.475 -2.134 1.00 40.21 O ATOM 0 H GLY A 29 0.123 14.186 -1.823 1.00 20.14 H new ATOM 0 HA2 GLY A 29 -2.314 12.752 -1.902 1.00 5.34 H new ATOM 0 HA3 GLY A 29 -1.729 13.788 -0.615 1.00 5.34 H new ATOM 418 N ILE A 30 -2.521 16.019 -2.260 1.00 60.44 N ATOM 419 CA ILE A 30 -3.426 17.105 -2.614 1.00 43.34 C ATOM 420 C ILE A 30 -3.597 17.207 -4.126 1.00 52.42 C ATOM 421 O ILE A 30 -4.693 17.475 -4.621 1.00 71.41 O ATOM 422 CB ILE A 30 -2.921 18.456 -2.074 1.00 14.41 C ATOM 423 CG1 ILE A 30 -3.108 18.525 -0.557 1.00 3.13 C ATOM 424 CG2 ILE A 30 -3.651 19.605 -2.755 1.00 65.21 C ATOM 425 CD1 ILE A 30 -2.842 17.211 0.145 1.00 53.53 C ATOM 0 H ILE A 30 -1.541 16.292 -2.192 1.00 60.44 H new ATOM 0 HA ILE A 30 -4.388 16.876 -2.156 1.00 43.34 H new ATOM 0 HB ILE A 30 -1.857 18.544 -2.295 1.00 14.41 H new ATOM 0 HG12 ILE A 30 -2.441 19.286 -0.151 1.00 3.13 H new ATOM 0 HG13 ILE A 30 -4.127 18.845 -0.339 1.00 3.13 H new ATOM 0 HG21 ILE A 30 -3.283 20.553 -2.363 1.00 65.21 H new ATOM 0 HG22 ILE A 30 -3.473 19.563 -3.830 1.00 65.21 H new ATOM 0 HG23 ILE A 30 -4.720 19.523 -2.561 1.00 65.21 H new ATOM 0 HD11 ILE A 30 -2.994 17.334 1.217 1.00 53.53 H new ATOM 0 HD12 ILE A 30 -3.526 16.451 -0.233 1.00 53.53 H new ATOM 0 HD13 ILE A 30 -1.814 16.900 -0.043 1.00 53.53 H new ATOM 437 N LEU A 31 -2.508 16.991 -4.855 1.00 51.34 N ATOM 438 CA LEU A 31 -2.538 17.057 -6.312 1.00 65.25 C ATOM 439 C LEU A 31 -3.601 16.121 -6.878 1.00 40.13 C ATOM 440 O LEU A 31 -4.266 16.442 -7.864 1.00 10.32 O ATOM 441 CB LEU A 31 -1.166 16.696 -6.887 1.00 35.44 C ATOM 442 CG LEU A 31 -0.154 17.838 -6.977 1.00 54.30 C ATOM 443 CD1 LEU A 31 1.243 17.295 -7.230 1.00 61.23 C ATOM 444 CD2 LEU A 31 -0.553 18.819 -8.070 1.00 75.11 C ATOM 0 H LEU A 31 -1.594 16.769 -4.462 1.00 51.34 H new ATOM 0 HA LEU A 31 -2.789 18.078 -6.600 1.00 65.25 H new ATOM 0 HB2 LEU A 31 -0.735 15.903 -6.275 1.00 35.44 H new ATOM 0 HB3 LEU A 31 -1.310 16.285 -7.886 1.00 35.44 H new ATOM 0 HG LEU A 31 -0.148 18.368 -6.025 1.00 54.30 H new ATOM 0 HD11 LEU A 31 1.950 18.123 -7.291 1.00 61.23 H new ATOM 0 HD12 LEU A 31 1.529 16.633 -6.413 1.00 61.23 H new ATOM 0 HD13 LEU A 31 1.253 16.739 -8.168 1.00 61.23 H new ATOM 0 HD21 LEU A 31 0.179 19.625 -8.120 1.00 75.11 H new ATOM 0 HD22 LEU A 31 -0.588 18.301 -9.029 1.00 75.11 H new ATOM 0 HD23 LEU A 31 -1.536 19.234 -7.845 1.00 75.11 H new ATOM 456 N THR A 32 -3.758 14.962 -6.247 1.00 35.21 N ATOM 457 CA THR A 32 -4.742 13.980 -6.686 1.00 64.32 C ATOM 458 C THR A 32 -6.048 14.126 -5.914 1.00 22.00 C ATOM 459 O THR A 32 -7.132 13.936 -6.466 1.00 52.14 O ATOM 460 CB THR A 32 -4.215 12.542 -6.514 1.00 52.35 C ATOM 461 OG1 THR A 32 -5.213 11.602 -6.928 1.00 52.42 O ATOM 462 CG2 THR A 32 -3.830 12.276 -5.067 1.00 42.31 C ATOM 0 H THR A 32 -3.216 14.680 -5.430 1.00 35.21 H new ATOM 0 HA THR A 32 -4.926 14.168 -7.744 1.00 64.32 H new ATOM 0 HB THR A 32 -3.327 12.427 -7.136 1.00 52.35 H new ATOM 0 HG1 THR A 32 -4.870 10.691 -6.817 1.00 52.42 H new ATOM 0 HG21 THR A 32 -3.461 11.255 -4.970 1.00 42.31 H new ATOM 0 HG22 THR A 32 -3.050 12.974 -4.764 1.00 42.31 H new ATOM 0 HG23 THR A 32 -4.703 12.408 -4.428 1.00 42.31 H new ATOM 470 N LEU A 33 -5.938 14.465 -4.634 1.00 51.13 N ATOM 471 CA LEU A 33 -7.112 14.638 -3.785 1.00 42.03 C ATOM 472 C LEU A 33 -6.835 15.643 -2.672 1.00 12.12 C ATOM 473 O LEU A 33 -6.865 16.853 -2.888 1.00 51.41 O ATOM 474 CB LEU A 33 -7.533 13.296 -3.184 1.00 4.03 C ATOM 475 CG LEU A 33 -8.565 12.497 -3.981 1.00 4.34 C ATOM 476 CD1 LEU A 33 -8.389 11.006 -3.737 1.00 54.34 C ATOM 477 CD2 LEU A 33 -9.976 12.937 -3.617 1.00 65.42 C ATOM 0 H LEU A 33 -5.048 14.625 -4.161 1.00 51.13 H new ATOM 0 HA LEU A 33 -7.924 15.023 -4.403 1.00 42.03 H new ATOM 0 HB2 LEU A 33 -6.642 12.680 -3.062 1.00 4.03 H new ATOM 0 HB3 LEU A 33 -7.935 13.477 -2.187 1.00 4.03 H new ATOM 0 HG LEU A 33 -8.408 12.691 -5.042 1.00 4.34 H new ATOM 0 HD11 LEU A 33 -9.132 10.453 -4.312 1.00 54.34 H new ATOM 0 HD12 LEU A 33 -7.389 10.702 -4.048 1.00 54.34 H new ATOM 0 HD13 LEU A 33 -8.519 10.793 -2.676 1.00 54.34 H new ATOM 0 HD21 LEU A 33 -10.698 12.358 -4.193 1.00 65.42 H new ATOM 0 HD22 LEU A 33 -10.145 12.772 -2.553 1.00 65.42 H new ATOM 0 HD23 LEU A 33 -10.097 13.996 -3.844 1.00 65.42 H new