USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 225 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.308 F(o=-2.5,f=-0.31) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.447 F(o=-1.5,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.460 0.643 0.049 1.00 75.13 N ATOM 2 CA GLY A 1 2.200 0.630 -1.200 1.00 15.24 C ATOM 3 C GLY A 1 2.923 -0.682 -1.432 1.00 15.33 C ATOM 4 O GLY A 1 3.907 -0.984 -0.757 1.00 14.25 O ATOM 0 H1 GLY A 1 0.984 1.561 0.161 1.00 75.13 H new ATOM 0 H2 GLY A 1 0.750 -0.117 0.040 1.00 75.13 H new ATOM 0 H3 GLY A 1 2.116 0.494 0.842 1.00 75.13 H new ATOM 0 HA2 GLY A 1 1.514 0.815 -2.027 1.00 15.24 H new ATOM 0 HA3 GLY A 1 2.924 1.445 -1.198 1.00 15.24 H new ATOM 10 N ASP A 2 2.433 -1.464 -2.388 1.00 3.33 N ATOM 11 CA ASP A 2 3.040 -2.751 -2.707 1.00 54.15 C ATOM 12 C ASP A 2 3.075 -2.975 -4.216 1.00 44.10 C ATOM 13 O ASP A 2 4.141 -2.956 -4.830 1.00 65.42 O ATOM 14 CB ASP A 2 2.269 -3.884 -2.029 1.00 73.42 C ATOM 15 CG ASP A 2 2.954 -5.227 -2.189 1.00 30.20 C ATOM 16 OD1 ASP A 2 3.287 -5.850 -1.159 1.00 4.12 O ATOM 17 OD2 ASP A 2 3.156 -5.656 -3.344 1.00 40.01 O1- ATOM 0 H ASP A 2 1.618 -1.229 -2.955 1.00 3.33 H new ATOM 0 HA ASP A 2 4.064 -2.745 -2.334 1.00 54.15 H new ATOM 0 HB2 ASP A 2 2.158 -3.660 -0.968 1.00 73.42 H new ATOM 0 HB3 ASP A 2 1.265 -3.939 -2.450 1.00 73.42 H new ATOM 22 N GLU A 3 1.903 -3.187 -4.806 1.00 30.33 N ATOM 23 CA GLU A 3 1.802 -3.417 -6.242 1.00 73.20 C ATOM 24 C GLU A 3 1.962 -2.111 -7.015 1.00 23.22 C ATOM 25 O GLU A 3 2.330 -2.114 -8.190 1.00 22.04 O ATOM 26 CB GLU A 3 0.457 -4.063 -6.584 1.00 43.11 C ATOM 27 CG GLU A 3 0.273 -5.444 -5.977 1.00 43.41 C ATOM 28 CD GLU A 3 -0.947 -6.162 -6.520 1.00 43.24 C ATOM 29 OE1 GLU A 3 -0.853 -7.381 -6.774 1.00 23.35 O ATOM 30 OE2 GLU A 3 -1.995 -5.505 -6.693 1.00 23.24 O1- ATOM 0 H GLU A 3 1.011 -3.204 -4.312 1.00 30.33 H new ATOM 0 HA GLU A 3 2.606 -4.092 -6.533 1.00 73.20 H new ATOM 0 HB2 GLU A 3 -0.347 -3.413 -6.238 1.00 43.11 H new ATOM 0 HB3 GLU A 3 0.364 -4.136 -7.668 1.00 43.11 H new ATOM 0 HG2 GLU A 3 1.161 -6.045 -6.174 1.00 43.41 H new ATOM 0 HG3 GLU A 3 0.184 -5.352 -4.895 1.00 43.41 H new ATOM 37 N ARG A 4 1.683 -0.997 -6.346 1.00 41.14 N ATOM 38 CA ARG A 4 1.796 0.316 -6.970 1.00 11.35 C ATOM 39 C ARG A 4 3.058 1.034 -6.500 1.00 40.13 C ATOM 40 O ARG A 4 3.320 2.171 -6.893 1.00 3.33 O ATOM 41 CB ARG A 4 0.564 1.165 -6.647 1.00 63.44 C ATOM 42 CG ARG A 4 0.216 1.196 -5.168 1.00 44.21 C ATOM 43 CD ARG A 4 -1.058 0.418 -4.879 1.00 2.32 C ATOM 44 NE ARG A 4 -2.244 1.102 -5.388 1.00 21.32 N ATOM 45 CZ ARG A 4 -3.468 0.588 -5.334 1.00 43.03 C ATOM 46 NH1 ARG A 4 -3.665 -0.608 -4.797 1.00 15.33 N1+ ATOM 47 NH2 ARG A 4 -4.497 1.271 -5.819 1.00 10.13 N ATOM 0 H ARG A 4 1.377 -0.977 -5.373 1.00 41.14 H new ATOM 0 HA ARG A 4 1.859 0.174 -8.049 1.00 11.35 H new ATOM 0 HB2 ARG A 4 0.735 2.184 -6.993 1.00 63.44 H new ATOM 0 HB3 ARG A 4 -0.289 0.778 -7.204 1.00 63.44 H new ATOM 0 HG2 ARG A 4 1.039 0.775 -4.591 1.00 44.21 H new ATOM 0 HG3 ARG A 4 0.094 2.229 -4.843 1.00 44.21 H new ATOM 0 HD2 ARG A 4 -0.989 -0.572 -5.330 1.00 2.32 H new ATOM 0 HD3 ARG A 4 -1.157 0.272 -3.803 1.00 2.32 H new ATOM 0 HE ARG A 4 -2.126 2.024 -5.808 1.00 21.32 H new ATOM 0 HH11 ARG A 4 -2.876 -1.136 -4.424 1.00 15.33 H new ATOM 0 HH12 ARG A 4 -4.606 -1.000 -4.757 1.00 15.33 H new ATOM 0 HH21 ARG A 4 -4.349 2.191 -6.234 1.00 10.13 H new ATOM 0 HH22 ARG A 4 -5.436 0.876 -5.777 1.00 10.13 H new ATOM 61 N PHE A 5 3.836 0.362 -5.658 1.00 10.50 N ATOM 62 CA PHE A 5 5.070 0.936 -5.134 1.00 42.14 C ATOM 63 C PHE A 5 6.276 0.090 -5.534 1.00 54.34 C ATOM 64 O PHE A 5 7.396 0.592 -5.629 1.00 51.14 O ATOM 65 CB PHE A 5 4.997 1.052 -3.610 1.00 44.15 C ATOM 66 CG PHE A 5 4.382 2.337 -3.136 1.00 13.22 C ATOM 67 CD1 PHE A 5 5.066 3.168 -2.264 1.00 2.15 C ATOM 68 CD2 PHE A 5 3.118 2.714 -3.562 1.00 2.15 C ATOM 69 CE1 PHE A 5 4.503 4.352 -1.825 1.00 74.40 C ATOM 70 CE2 PHE A 5 2.550 3.897 -3.127 1.00 32.51 C ATOM 71 CZ PHE A 5 3.242 4.716 -2.257 1.00 23.34 C ATOM 0 H PHE A 5 3.634 -0.580 -5.324 1.00 10.50 H new ATOM 0 HA PHE A 5 5.189 1.932 -5.562 1.00 42.14 H new ATOM 0 HB2 PHE A 5 4.419 0.215 -3.217 1.00 44.15 H new ATOM 0 HB3 PHE A 5 6.003 0.966 -3.198 1.00 44.15 H new ATOM 0 HD1 PHE A 5 6.052 2.887 -1.923 1.00 2.15 H new ATOM 0 HD2 PHE A 5 2.571 2.077 -4.241 1.00 2.15 H new ATOM 0 HE1 PHE A 5 5.048 4.991 -1.146 1.00 74.40 H new ATOM 0 HE2 PHE A 5 1.565 4.181 -3.468 1.00 32.51 H new ATOM 0 HZ PHE A 5 2.798 5.639 -1.915 1.00 23.34 H new ATOM 81 N TYR A 6 6.037 -1.196 -5.767 1.00 2.43 N ATOM 82 CA TYR A 6 7.103 -2.113 -6.153 1.00 11.05 C ATOM 83 C TYR A 6 7.130 -2.312 -7.665 1.00 15.11 C ATOM 84 O TYR A 6 8.128 -2.763 -8.225 1.00 72.33 O ATOM 85 CB TYR A 6 6.922 -3.461 -5.453 1.00 21.13 C ATOM 86 CG TYR A 6 6.873 -3.359 -3.945 1.00 3.10 C ATOM 87 CD1 TYR A 6 7.528 -2.331 -3.277 1.00 65.43 C ATOM 88 CD2 TYR A 6 6.173 -4.290 -3.188 1.00 62.10 C ATOM 89 CE1 TYR A 6 7.487 -2.234 -1.900 1.00 24.32 C ATOM 90 CE2 TYR A 6 6.125 -4.200 -1.810 1.00 44.04 C ATOM 91 CZ TYR A 6 6.784 -3.171 -1.171 1.00 2.41 C ATOM 92 OH TYR A 6 6.740 -3.078 0.201 1.00 22.23 O ATOM 0 H TYR A 6 5.115 -1.627 -5.695 1.00 2.43 H new ATOM 0 HA TYR A 6 8.053 -1.676 -5.846 1.00 11.05 H new ATOM 0 HB2 TYR A 6 6.001 -3.924 -5.807 1.00 21.13 H new ATOM 0 HB3 TYR A 6 7.741 -4.121 -5.738 1.00 21.13 H new ATOM 0 HD1 TYR A 6 8.079 -1.595 -3.845 1.00 65.43 H new ATOM 0 HD2 TYR A 6 5.657 -5.098 -3.685 1.00 62.10 H new ATOM 0 HE1 TYR A 6 8.002 -1.429 -1.397 1.00 24.32 H new ATOM 0 HE2 TYR A 6 5.575 -4.931 -1.237 1.00 44.04 H new ATOM 0 HH TYR A 6 6.203 -3.814 0.562 1.00 22.23 H new ATOM 102 N ALA A 7 6.024 -1.971 -8.320 1.00 4.45 N ATOM 103 CA ALA A 7 5.920 -2.109 -9.767 1.00 3.12 C ATOM 104 C ALA A 7 5.706 -0.754 -10.434 1.00 34.53 C ATOM 105 O ALA A 7 6.017 -0.576 -11.611 1.00 33.32 O ATOM 106 CB ALA A 7 4.789 -3.061 -10.126 1.00 65.40 C ATOM 0 H ALA A 7 5.188 -1.597 -7.871 1.00 4.45 H new ATOM 0 HA ALA A 7 6.859 -2.522 -10.136 1.00 3.12 H new ATOM 0 HB1 ALA A 7 4.723 -3.155 -11.210 1.00 65.40 H new ATOM 0 HB2 ALA A 7 4.985 -4.040 -9.688 1.00 65.40 H new ATOM 0 HB3 ALA A 7 3.848 -2.671 -9.737 1.00 65.40 H new ATOM 112 N GLU A 8 5.172 0.196 -9.673 1.00 55.44 N ATOM 113 CA GLU A 8 4.913 1.534 -10.193 1.00 42.03 C ATOM 114 C GLU A 8 5.966 2.522 -9.700 1.00 44.13 C ATOM 115 O GLU A 8 6.035 3.659 -10.168 1.00 54.14 O ATOM 116 CB GLU A 8 3.519 2.007 -9.776 1.00 2.10 C ATOM 117 CG GLU A 8 2.526 2.061 -10.924 1.00 75.32 C ATOM 118 CD GLU A 8 1.555 0.896 -10.911 1.00 30.34 C ATOM 119 OE1 GLU A 8 0.393 1.088 -11.326 1.00 70.54 O ATOM 120 OE2 GLU A 8 1.957 -0.207 -10.484 1.00 73.03 O1- ATOM 0 H GLU A 8 4.911 0.065 -8.696 1.00 55.44 H new ATOM 0 HA GLU A 8 4.963 1.489 -11.281 1.00 42.03 H new ATOM 0 HB2 GLU A 8 3.134 1.340 -9.005 1.00 2.10 H new ATOM 0 HB3 GLU A 8 3.599 2.998 -9.329 1.00 2.10 H new ATOM 0 HG2 GLU A 8 1.967 2.995 -10.872 1.00 75.32 H new ATOM 0 HG3 GLU A 8 3.069 2.066 -11.869 1.00 75.32 H new ATOM 127 N HIS A 9 6.786 2.080 -8.752 1.00 10.14 N ATOM 128 CA HIS A 9 7.836 2.925 -8.194 1.00 0.01 C ATOM 129 C HIS A 9 9.187 2.218 -8.246 1.00 21.04 C ATOM 130 O HIS A 9 10.145 2.639 -7.597 1.00 4.44 O ATOM 131 CB HIS A 9 7.501 3.306 -6.751 1.00 63.54 C ATOM 132 CG HIS A 9 7.723 4.755 -6.447 1.00 43.24 C ATOM 133 ND1 HIS A 9 6.808 5.738 -6.759 1.00 50.30 N ATOM 134 CD2 HIS A 9 8.764 5.386 -5.855 1.00 12.34 C ATOM 135 CE1 HIS A 9 7.277 6.911 -6.373 1.00 15.53 C ATOM 136 NE2 HIS A 9 8.462 6.725 -5.820 1.00 52.44 N ATOM 0 H HIS A 9 6.744 1.142 -8.354 1.00 10.14 H new ATOM 0 HA HIS A 9 7.897 3.832 -8.796 1.00 0.01 H new ATOM 0 HB2 HIS A 9 6.459 3.057 -6.551 1.00 63.54 H new ATOM 0 HB3 HIS A 9 8.108 2.704 -6.075 1.00 63.54 H new ATOM 0 HD2 HIS A 9 9.665 4.923 -5.480 1.00 12.34 H new ATOM 0 HE1 HIS A 9 6.776 7.861 -6.490 1.00 15.53 H new ATOM 0 HE2 HIS A 9 9.056 7.457 -5.430 1.00 52.44 H new ATOM 144 N LEU A 10 9.256 1.141 -9.020 1.00 43.13 N ATOM 145 CA LEU A 10 10.490 0.374 -9.156 1.00 11.22 C ATOM 146 C LEU A 10 10.812 0.117 -10.624 1.00 65.23 C ATOM 147 O LEU A 10 11.960 0.245 -11.049 1.00 42.34 O ATOM 148 CB LEU A 10 10.372 -0.955 -8.407 1.00 43.42 C ATOM 149 CG LEU A 10 11.573 -1.349 -7.546 1.00 42.54 C ATOM 150 CD1 LEU A 10 11.114 -2.058 -6.282 1.00 52.01 C ATOM 151 CD2 LEU A 10 12.530 -2.229 -8.337 1.00 31.33 C ATOM 0 H LEU A 10 8.472 0.779 -9.563 1.00 43.13 H new ATOM 0 HA LEU A 10 11.302 0.958 -8.722 1.00 11.22 H new ATOM 0 HB2 LEU A 10 9.490 -0.912 -7.767 1.00 43.42 H new ATOM 0 HB3 LEU A 10 10.198 -1.746 -9.136 1.00 43.42 H new ATOM 0 HG LEU A 10 12.102 -0.441 -7.256 1.00 42.54 H new ATOM 0 HD11 LEU A 10 11.982 -2.331 -5.682 1.00 52.01 H new ATOM 0 HD12 LEU A 10 10.469 -1.394 -5.706 1.00 52.01 H new ATOM 0 HD13 LEU A 10 10.561 -2.958 -6.550 1.00 52.01 H new ATOM 0 HD21 LEU A 10 13.379 -2.500 -7.709 1.00 31.33 H new ATOM 0 HD22 LEU A 10 12.012 -3.133 -8.657 1.00 31.33 H new ATOM 0 HD23 LEU A 10 12.885 -1.685 -9.212 1.00 31.33 H new ATOM 163 N MET A 11 9.792 -0.245 -11.394 1.00 73.34 N ATOM 164 CA MET A 11 9.967 -0.518 -12.816 1.00 53.03 C ATOM 165 C MET A 11 10.285 0.763 -13.580 1.00 53.44 C ATOM 166 O MET A 11 11.335 0.895 -14.208 1.00 44.45 O ATOM 167 CB MET A 11 8.707 -1.169 -13.391 1.00 64.33 C ATOM 168 CG MET A 11 8.946 -2.560 -13.956 1.00 24.31 C ATOM 169 SD MET A 11 9.025 -3.826 -12.674 1.00 44.01 S ATOM 170 CE MET A 11 10.191 -4.974 -13.403 1.00 42.22 C ATOM 0 H MET A 11 8.835 -0.356 -11.058 1.00 73.34 H new ATOM 0 HA MET A 11 10.806 -1.205 -12.928 1.00 53.03 H new ATOM 0 HB2 MET A 11 7.950 -1.228 -12.609 1.00 64.33 H new ATOM 0 HB3 MET A 11 8.304 -0.530 -14.177 1.00 64.33 H new ATOM 0 HG2 MET A 11 8.147 -2.806 -14.655 1.00 24.31 H new ATOM 0 HG3 MET A 11 9.877 -2.563 -14.522 1.00 24.31 H new ATOM 0 HE1 MET A 11 10.345 -5.815 -12.727 1.00 42.22 H new ATOM 0 HE2 MET A 11 9.798 -5.339 -14.352 1.00 42.22 H new ATOM 0 HE3 MET A 11 11.141 -4.468 -13.575 1.00 42.22 H new ATOM 180 N PRO A 12 9.357 1.731 -13.528 1.00 21.25 N ATOM 181 CA PRO A 12 9.517 3.019 -14.209 1.00 71.31 C ATOM 182 C PRO A 12 10.597 3.884 -13.568 1.00 73.21 C ATOM 183 O PRO A 12 10.961 4.934 -14.097 1.00 44.33 O ATOM 184 CB PRO A 12 8.143 3.675 -14.053 1.00 40.40 C ATOM 185 CG PRO A 12 7.562 3.053 -12.831 1.00 23.15 C ATOM 186 CD PRO A 12 8.081 1.642 -12.798 1.00 21.11 C ATOM 0 HA PRO A 12 9.831 2.896 -15.246 1.00 71.31 H new ATOM 0 HB2 PRO A 12 8.231 4.756 -13.943 1.00 40.40 H new ATOM 0 HB3 PRO A 12 7.516 3.493 -14.926 1.00 40.40 H new ATOM 0 HG2 PRO A 12 7.859 3.599 -11.936 1.00 23.15 H new ATOM 0 HG3 PRO A 12 6.473 3.067 -12.866 1.00 23.15 H new ATOM 0 HD2 PRO A 12 8.226 1.291 -11.776 1.00 21.11 H new ATOM 0 HD3 PRO A 12 7.391 0.949 -13.278 1.00 21.11 H new ATOM 194 N THR A 13 11.106 3.436 -12.425 1.00 22.13 N ATOM 195 CA THR A 13 12.144 4.169 -11.711 1.00 43.04 C ATOM 196 C THR A 13 13.522 3.576 -11.983 1.00 70.23 C ATOM 197 O THR A 13 14.457 4.291 -12.346 1.00 53.14 O ATOM 198 CB THR A 13 11.889 4.170 -10.192 1.00 71.44 C ATOM 199 OG1 THR A 13 10.729 4.953 -9.891 1.00 51.21 O ATOM 200 CG2 THR A 13 13.090 4.724 -9.442 1.00 24.22 C ATOM 0 H THR A 13 10.816 2.568 -11.974 1.00 22.13 H new ATOM 0 HA THR A 13 12.114 5.195 -12.077 1.00 43.04 H new ATOM 0 HB THR A 13 11.725 3.141 -9.873 1.00 71.44 H new ATOM 0 HG1 THR A 13 10.572 4.947 -8.924 1.00 51.21 H new ATOM 0 HG21 THR A 13 12.886 4.715 -8.371 1.00 24.22 H new ATOM 0 HG22 THR A 13 13.965 4.108 -9.650 1.00 24.22 H new ATOM 0 HG23 THR A 13 13.281 5.747 -9.766 1.00 24.22 H new ATOM 208 N LEU A 14 13.642 2.265 -11.806 1.00 73.44 N ATOM 209 CA LEU A 14 14.906 1.574 -12.035 1.00 2.01 C ATOM 210 C LEU A 14 15.102 1.272 -13.517 1.00 53.32 C ATOM 211 O LEU A 14 16.229 1.117 -13.985 1.00 5.33 O ATOM 212 CB LEU A 14 14.954 0.276 -11.228 1.00 31.52 C ATOM 213 CG LEU A 14 16.287 -0.046 -10.552 1.00 64.44 C ATOM 214 CD1 LEU A 14 16.132 -1.219 -9.596 1.00 43.05 C ATOM 215 CD2 LEU A 14 17.355 -0.344 -11.595 1.00 43.50 C ATOM 0 H LEU A 14 12.879 1.659 -11.504 1.00 73.44 H new ATOM 0 HA LEU A 14 15.713 2.229 -11.707 1.00 2.01 H new ATOM 0 HB2 LEU A 14 14.182 0.321 -10.460 1.00 31.52 H new ATOM 0 HB3 LEU A 14 14.697 -0.550 -11.891 1.00 31.52 H new ATOM 0 HG LEU A 14 16.601 0.825 -9.977 1.00 64.44 H new ATOM 0 HD11 LEU A 14 17.091 -1.433 -9.125 1.00 43.05 H new ATOM 0 HD12 LEU A 14 15.399 -0.969 -8.829 1.00 43.05 H new ATOM 0 HD13 LEU A 14 15.795 -2.096 -10.148 1.00 43.05 H new ATOM 0 HD21 LEU A 14 18.297 -0.571 -11.096 1.00 43.50 H new ATOM 0 HD22 LEU A 14 17.047 -1.199 -12.197 1.00 43.50 H new ATOM 0 HD23 LEU A 14 17.486 0.525 -12.240 1.00 43.50 H new ATOM 227 N GLN A 15 13.996 1.193 -14.250 1.00 60.45 N ATOM 228 CA GLN A 15 14.047 0.911 -15.680 1.00 52.33 C ATOM 229 C GLN A 15 13.228 1.931 -16.465 1.00 60.01 C ATOM 230 O GLN A 15 12.461 1.572 -17.357 1.00 72.32 O ATOM 231 CB GLN A 15 13.531 -0.501 -15.962 1.00 53.24 C ATOM 232 CG GLN A 15 14.439 -1.598 -15.430 1.00 55.13 C ATOM 233 CD GLN A 15 13.791 -2.405 -14.323 1.00 32.32 C ATOM 234 OE1 GLN A 15 13.158 -1.717 -13.380 1.00 40.23 O flip ATOM 235 NE2 GLN A 15 13.858 -3.635 -14.314 1.00 4.41 N flip ATOM 0 H GLN A 15 13.055 1.320 -13.878 1.00 60.45 H new ATOM 0 HA GLN A 15 15.086 0.981 -16.002 1.00 52.33 H new ATOM 0 HB2 GLN A 15 12.542 -0.613 -15.518 1.00 53.24 H new ATOM 0 HB3 GLN A 15 13.414 -0.628 -17.038 1.00 53.24 H new ATOM 0 HG2 GLN A 15 14.714 -2.265 -16.247 1.00 55.13 H new ATOM 0 HG3 GLN A 15 15.361 -1.152 -15.058 1.00 55.13 H new ATOM 0 HE21 GLN A 15 14.355 -4.124 -15.059 1.00 4.41 H new ATOM 0 HE22 GLN A 15 13.417 -4.164 -13.562 1.00 4.41 H new ATOM 244 N GLY A 16 13.397 3.206 -16.126 1.00 34.41 N ATOM 245 CA GLY A 16 12.665 4.257 -16.807 1.00 51.51 C ATOM 246 C GLY A 16 13.200 5.639 -16.484 1.00 71.54 C ATOM 247 O GLY A 16 13.198 6.528 -17.337 1.00 24.14 O ATOM 0 H GLY A 16 14.028 3.529 -15.392 1.00 34.41 H new ATOM 0 HA2 GLY A 16 12.717 4.093 -17.883 1.00 51.51 H new ATOM 0 HA3 GLY A 16 11.613 4.203 -16.527 1.00 51.51 H new ATOM 270 N LEU A 18 16.213 6.181 -15.796 1.00 4.10 N ATOM 271 CA LEU A 18 17.612 6.177 -16.212 1.00 33.23 C ATOM 272 C LEU A 18 17.850 5.145 -17.310 1.00 2.04 C ATOM 273 O LEU A 18 18.969 4.664 -17.490 1.00 73.44 O ATOM 274 CB LEU A 18 18.519 5.884 -15.015 1.00 41.34 C ATOM 275 CG LEU A 18 17.882 5.104 -13.865 1.00 2.21 C ATOM 276 CD1 LEU A 18 17.471 3.714 -14.326 1.00 14.54 C ATOM 277 CD2 LEU A 18 18.840 5.015 -12.686 1.00 43.20 C ATOM 0 HA LEU A 18 17.851 7.164 -16.608 1.00 33.23 H new ATOM 0 HB2 LEU A 18 19.386 5.326 -15.369 1.00 41.34 H new ATOM 0 HB3 LEU A 18 18.888 6.832 -14.624 1.00 41.34 H new ATOM 0 HG LEU A 18 16.988 5.637 -13.542 1.00 2.21 H new ATOM 0 HD11 LEU A 18 17.020 3.173 -13.494 1.00 14.54 H new ATOM 0 HD12 LEU A 18 16.749 3.799 -15.138 1.00 14.54 H new ATOM 0 HD13 LEU A 18 18.350 3.172 -14.677 1.00 14.54 H new ATOM 0 HD21 LEU A 18 18.370 4.456 -11.877 1.00 43.20 H new ATOM 0 HD22 LEU A 18 19.752 4.506 -12.996 1.00 43.20 H new ATOM 0 HD23 LEU A 18 19.085 6.019 -12.340 1.00 43.20 H new ATOM 289 N ASP A 19 16.792 4.812 -18.041 1.00 24.22 N ATOM 290 CA ASP A 19 16.887 3.840 -19.124 1.00 41.21 C ATOM 291 C ASP A 19 17.489 4.476 -20.373 1.00 63.02 C ATOM 292 O ASP A 19 17.363 5.677 -20.611 1.00 12.55 O ATOM 293 CB ASP A 19 15.506 3.265 -19.444 1.00 45.24 C ATOM 294 CG ASP A 19 15.286 1.904 -18.815 1.00 31.13 C ATOM 295 OD1 ASP A 19 14.294 1.236 -19.176 1.00 41.22 O ATOM 296 OD2 ASP A 19 16.105 1.506 -17.961 1.00 65.20 O1- ATOM 0 H ASP A 19 15.859 5.201 -17.903 1.00 24.22 H new ATOM 0 HA ASP A 19 17.542 3.032 -18.798 1.00 41.21 H new ATOM 0 HB2 ASP A 19 14.738 3.954 -19.091 1.00 45.24 H new ATOM 0 HB3 ASP A 19 15.390 3.185 -20.525 1.00 45.24 H new ATOM 301 N PRO A 20 18.161 3.653 -21.191 1.00 64.44 N ATOM 302 CA PRO A 20 18.797 4.113 -22.430 1.00 22.54 C ATOM 303 C PRO A 20 17.778 4.499 -23.496 1.00 11.02 C ATOM 304 O PRO A 20 18.137 5.026 -24.548 1.00 62.01 O ATOM 305 CB PRO A 20 19.611 2.898 -22.883 1.00 32.21 C ATOM 306 CG PRO A 20 18.912 1.728 -22.281 1.00 21.21 C ATOM 307 CD PRO A 20 18.352 2.209 -20.971 1.00 52.21 C ATOM 0 HA PRO A 20 19.396 5.010 -22.272 1.00 22.54 H new ATOM 0 HB2 PRO A 20 19.641 2.825 -23.970 1.00 32.21 H new ATOM 0 HB3 PRO A 20 20.643 2.962 -22.539 1.00 32.21 H new ATOM 0 HG2 PRO A 20 18.118 1.368 -22.936 1.00 21.21 H new ATOM 0 HG3 PRO A 20 19.601 0.897 -22.129 1.00 21.21 H new ATOM 0 HD2 PRO A 20 17.413 1.712 -20.729 1.00 52.21 H new ATOM 0 HD3 PRO A 20 19.037 2.015 -20.146 1.00 52.21 H new ATOM 315 N GLU A 21 16.506 4.234 -23.216 1.00 33.23 N ATOM 316 CA GLU A 21 15.435 4.556 -24.152 1.00 30.23 C ATOM 317 C GLU A 21 14.356 5.397 -23.476 1.00 30.14 C ATOM 318 O GLU A 21 13.730 6.248 -24.108 1.00 30.51 O ATOM 319 CB GLU A 21 14.819 3.274 -24.717 1.00 13.24 C ATOM 320 CG GLU A 21 13.300 3.256 -24.668 1.00 42.43 C ATOM 321 CD GLU A 21 12.706 2.087 -25.429 1.00 30.23 C ATOM 322 OE1 GLU A 21 11.565 1.690 -25.110 1.00 4.54 O ATOM 323 OE2 GLU A 21 13.381 1.568 -26.342 1.00 71.30 O1- ATOM 0 H GLU A 21 16.192 3.798 -22.349 1.00 33.23 H new ATOM 0 HA GLU A 21 15.864 5.136 -24.970 1.00 30.23 H new ATOM 0 HB2 GLU A 21 15.142 3.150 -25.751 1.00 13.24 H new ATOM 0 HB3 GLU A 21 15.202 2.420 -24.159 1.00 13.24 H new ATOM 0 HG2 GLU A 21 12.974 3.211 -23.629 1.00 42.43 H new ATOM 0 HG3 GLU A 21 12.916 4.188 -25.083 1.00 42.43 H new ATOM 330 N SER A 22 14.144 5.152 -22.187 1.00 20.15 N ATOM 331 CA SER A 22 13.138 5.883 -21.425 1.00 31.41 C ATOM 332 C SER A 22 13.710 7.188 -20.881 1.00 42.35 C ATOM 333 O SER A 22 13.074 8.238 -20.961 1.00 52.53 O ATOM 334 CB SER A 22 12.616 5.023 -20.272 1.00 61.53 C ATOM 335 OG SER A 22 11.235 4.747 -20.427 1.00 33.43 O ATOM 0 H SER A 22 14.655 4.453 -21.648 1.00 20.15 H new ATOM 0 HA SER A 22 12.312 6.120 -22.096 1.00 31.41 H new ATOM 0 HB2 SER A 22 13.175 4.088 -20.230 1.00 61.53 H new ATOM 0 HB3 SER A 22 12.783 5.537 -19.326 1.00 61.53 H new ATOM 0 HG SER A 22 10.926 4.195 -19.679 1.00 33.43 H new ATOM 341 N ALA A 23 14.916 7.113 -20.329 1.00 4.54 N ATOM 342 CA ALA A 23 15.576 8.288 -19.772 1.00 41.34 C ATOM 343 C ALA A 23 16.268 9.098 -20.864 1.00 72.21 C ATOM 344 O ALA A 23 16.442 10.310 -20.736 1.00 5.03 O ATOM 345 CB ALA A 23 16.578 7.875 -18.704 1.00 53.12 C ATOM 0 H ALA A 23 15.456 6.251 -20.255 1.00 4.54 H new ATOM 0 HA ALA A 23 14.814 8.919 -19.315 1.00 41.34 H new ATOM 0 HB1 ALA A 23 17.063 8.762 -18.297 1.00 53.12 H new ATOM 0 HB2 ALA A 23 16.060 7.346 -17.904 1.00 53.12 H new ATOM 0 HB3 ALA A 23 17.330 7.220 -19.144 1.00 53.12 H new ATOM 351 N HIS A 24 16.661 8.420 -21.938 1.00 55.11 N ATOM 352 CA HIS A 24 17.335 9.077 -23.052 1.00 55.04 C ATOM 353 C HIS A 24 16.360 9.949 -23.839 1.00 23.22 C ATOM 354 O HIS A 24 16.680 11.081 -24.203 1.00 31.41 O ATOM 355 CB HIS A 24 17.968 8.037 -23.977 1.00 52.34 C ATOM 356 CG HIS A 24 17.836 8.370 -25.432 1.00 11.13 C ATOM 357 ND1 HIS A 24 16.850 8.093 -26.317 1.00 34.14 N flip ATOM 358 CD2 HIS A 24 18.795 9.070 -26.134 1.00 45.44 C flip ATOM 359 CE1 HIS A 24 17.227 8.627 -27.526 1.00 32.24 C flip ATOM 360 NE2 HIS A 24 18.404 9.211 -27.388 1.00 22.45 N flip ATOM 0 H HIS A 24 16.524 7.417 -22.060 1.00 55.11 H new ATOM 0 HA HIS A 24 18.119 9.716 -22.645 1.00 55.04 H new ATOM 0 HB2 HIS A 24 19.025 7.938 -23.730 1.00 52.34 H new ATOM 0 HB3 HIS A 24 17.505 7.068 -23.791 1.00 52.34 H new ATOM 0 HD2 HIS A 24 19.721 9.444 -25.723 1.00 45.44 H new ATOM 0 HE1 HIS A 24 16.654 8.577 -28.440 1.00 32.24 H new ATOM 0 HE2 HIS A 24 18.923 9.689 -28.125 1.00 22.45 H new ATOM 368 N ARG A 25 15.172 9.414 -24.098 1.00 34.20 N ATOM 369 CA ARG A 25 14.152 10.142 -24.843 1.00 40.32 C ATOM 370 C ARG A 25 13.608 11.308 -24.023 1.00 34.24 C ATOM 371 O ARG A 25 13.317 12.377 -24.560 1.00 54.22 O ATOM 372 CB ARG A 25 13.010 9.204 -25.237 1.00 34.04 C ATOM 373 CG ARG A 25 12.236 8.655 -24.049 1.00 12.30 C ATOM 374 CD ARG A 25 10.974 9.462 -23.785 1.00 43.41 C ATOM 375 NE ARG A 25 10.084 9.480 -24.943 1.00 11.34 N ATOM 376 CZ ARG A 25 8.948 10.168 -24.985 1.00 70.34 C ATOM 377 NH1 ARG A 25 8.567 10.890 -23.941 1.00 35.10 N1+ ATOM 378 NH2 ARG A 25 8.191 10.134 -26.075 1.00 23.01 N ATOM 0 H ARG A 25 14.892 8.479 -23.803 1.00 34.20 H new ATOM 0 HA ARG A 25 14.613 10.540 -25.747 1.00 40.32 H new ATOM 0 HB2 ARG A 25 12.322 9.738 -25.893 1.00 34.04 H new ATOM 0 HB3 ARG A 25 13.416 8.371 -25.811 1.00 34.04 H new ATOM 0 HG2 ARG A 25 11.971 7.614 -24.235 1.00 12.30 H new ATOM 0 HG3 ARG A 25 12.870 8.669 -23.163 1.00 12.30 H new ATOM 0 HD2 ARG A 25 10.447 9.041 -22.929 1.00 43.41 H new ATOM 0 HD3 ARG A 25 11.246 10.484 -23.521 1.00 43.41 H new ATOM 0 HE ARG A 25 10.349 8.935 -25.764 1.00 11.34 H new ATOM 0 HH11 ARG A 25 9.146 10.919 -23.102 1.00 35.10 H new ATOM 0 HH12 ARG A 25 7.694 11.417 -23.977 1.00 35.10 H new ATOM 0 HH21 ARG A 25 8.481 9.580 -26.880 1.00 23.01 H new ATOM 0 HH22 ARG A 25 7.319 10.662 -26.107 1.00 23.01 H new ATOM 392 N LEU A 26 13.472 11.094 -22.719 1.00 32.14 N ATOM 393 CA LEU A 26 12.963 12.127 -21.823 1.00 33.42 C ATOM 394 C LEU A 26 14.040 13.163 -21.518 1.00 71.41 C ATOM 395 O LEU A 26 13.741 14.275 -21.084 1.00 75.51 O ATOM 396 CB LEU A 26 12.460 11.498 -20.522 1.00 5.54 C ATOM 397 CG LEU A 26 11.046 11.888 -20.090 1.00 60.35 C ATOM 398 CD1 LEU A 26 10.578 11.010 -18.940 1.00 2.31 C ATOM 399 CD2 LEU A 26 10.993 13.357 -19.699 1.00 3.23 C ATOM 0 H LEU A 26 13.707 10.215 -22.258 1.00 32.14 H new ATOM 0 HA LEU A 26 12.134 12.629 -22.321 1.00 33.42 H new ATOM 0 HB2 LEU A 26 12.500 10.414 -20.627 1.00 5.54 H new ATOM 0 HB3 LEU A 26 13.150 11.766 -19.722 1.00 5.54 H new ATOM 0 HG LEU A 26 10.374 11.734 -20.934 1.00 60.35 H new ATOM 0 HD11 LEU A 26 9.570 11.302 -18.646 1.00 2.31 H new ATOM 0 HD12 LEU A 26 10.576 9.967 -19.256 1.00 2.31 H new ATOM 0 HD13 LEU A 26 11.252 11.131 -18.092 1.00 2.31 H new ATOM 0 HD21 LEU A 26 9.979 13.616 -19.395 1.00 3.23 H new ATOM 0 HD22 LEU A 26 11.678 13.538 -18.871 1.00 3.23 H new ATOM 0 HD23 LEU A 26 11.284 13.971 -20.551 1.00 3.23 H new ATOM 411 N ALA A 27 15.294 12.790 -21.751 1.00 3.35 N ATOM 412 CA ALA A 27 16.416 13.688 -21.505 1.00 13.42 C ATOM 413 C ALA A 27 16.760 14.492 -22.755 1.00 30.55 C ATOM 414 O ALA A 27 16.856 15.718 -22.710 1.00 11.03 O ATOM 415 CB ALA A 27 17.628 12.901 -21.030 1.00 42.13 C ATOM 0 H ALA A 27 15.559 11.873 -22.110 1.00 3.35 H new ATOM 0 HA ALA A 27 16.124 14.389 -20.723 1.00 13.42 H new ATOM 0 HB1 ALA A 27 18.458 13.584 -20.850 1.00 42.13 H new ATOM 0 HB2 ALA A 27 17.383 12.377 -20.106 1.00 42.13 H new ATOM 0 HB3 ALA A 27 17.913 12.177 -21.793 1.00 42.13 H new ATOM 421 N VAL A 28 16.946 13.792 -23.869 1.00 72.14 N ATOM 422 CA VAL A 28 17.281 14.440 -25.132 1.00 12.02 C ATOM 423 C VAL A 28 16.318 15.582 -25.435 1.00 42.55 C ATOM 424 O VAL A 28 16.705 16.595 -26.020 1.00 31.14 O ATOM 425 CB VAL A 28 17.256 13.438 -26.301 1.00 61.21 C ATOM 426 CG1 VAL A 28 18.352 12.396 -26.135 1.00 33.11 C ATOM 427 CG2 VAL A 28 15.891 12.776 -26.406 1.00 34.31 C ATOM 0 H VAL A 28 16.870 12.776 -23.923 1.00 72.14 H new ATOM 0 HA VAL A 28 18.290 14.838 -25.026 1.00 12.02 H new ATOM 0 HB VAL A 28 17.443 13.982 -27.227 1.00 61.21 H new ATOM 0 HG11 VAL A 28 18.319 11.697 -26.970 1.00 33.11 H new ATOM 0 HG12 VAL A 28 19.323 12.890 -26.114 1.00 33.11 H new ATOM 0 HG13 VAL A 28 18.200 11.854 -25.202 1.00 33.11 H new ATOM 0 HG21 VAL A 28 15.891 12.071 -27.237 1.00 34.31 H new ATOM 0 HG22 VAL A 28 15.672 12.245 -25.480 1.00 34.31 H new ATOM 0 HG23 VAL A 28 15.130 13.537 -26.576 1.00 34.31 H new ATOM 437 N ARG A 29 15.062 15.413 -25.035 1.00 4.24 N ATOM 438 CA ARG A 29 14.043 16.430 -25.266 1.00 21.43 C ATOM 439 C ARG A 29 14.325 17.680 -24.438 1.00 12.12 C ATOM 440 O ARG A 29 14.107 18.802 -24.895 1.00 42.33 O ATOM 441 CB ARG A 29 12.657 15.880 -24.923 1.00 63.41 C ATOM 442 CG ARG A 29 12.568 15.279 -23.530 1.00 31.51 C ATOM 443 CD ARG A 29 11.143 14.873 -23.188 1.00 54.34 C ATOM 444 NE ARG A 29 10.258 16.030 -23.070 1.00 24.42 N ATOM 445 CZ ARG A 29 9.058 15.982 -22.503 1.00 21.33 C ATOM 446 NH1 ARG A 29 8.602 14.841 -22.005 1.00 35.13 N1+ ATOM 447 NH2 ARG A 29 8.312 17.077 -22.432 1.00 60.25 N ATOM 0 H ARG A 29 14.726 14.581 -24.549 1.00 4.24 H new ATOM 0 HA ARG A 29 14.068 16.701 -26.321 1.00 21.43 H new ATOM 0 HB2 ARG A 29 11.925 16.683 -25.011 1.00 63.41 H new ATOM 0 HB3 ARG A 29 12.386 15.120 -25.656 1.00 63.41 H new ATOM 0 HG2 ARG A 29 13.221 14.408 -23.466 1.00 31.51 H new ATOM 0 HG3 ARG A 29 12.927 16.002 -22.797 1.00 31.51 H new ATOM 0 HD2 ARG A 29 10.762 14.202 -23.958 1.00 54.34 H new ATOM 0 HD3 ARG A 29 11.139 14.317 -22.251 1.00 54.34 H new ATOM 0 HE ARG A 29 10.579 16.923 -23.443 1.00 24.42 H new ATOM 0 HH11 ARG A 29 9.173 13.998 -22.057 1.00 35.13 H new ATOM 0 HH12 ARG A 29 7.680 14.807 -21.570 1.00 35.13 H new ATOM 0 HH21 ARG A 29 8.660 17.957 -22.813 1.00 60.25 H new ATOM 0 HH22 ARG A 29 7.391 17.039 -21.996 1.00 60.25 H new ATOM 461 N PHE A 30 14.809 17.478 -23.217 1.00 44.40 N ATOM 462 CA PHE A 30 15.120 18.589 -22.325 1.00 11.24 C ATOM 463 C PHE A 30 16.499 19.165 -22.632 1.00 63.40 C ATOM 464 O PHE A 30 16.790 20.318 -22.312 1.00 30.34 O ATOM 465 CB PHE A 30 15.059 18.131 -20.866 1.00 3.41 C ATOM 466 CG PHE A 30 13.712 17.607 -20.458 1.00 25.33 C ATOM 467 CD1 PHE A 30 13.601 16.636 -19.475 1.00 41.22 C ATOM 468 CD2 PHE A 30 12.558 18.084 -21.057 1.00 32.30 C ATOM 469 CE1 PHE A 30 12.363 16.151 -19.097 1.00 1.41 C ATOM 470 CE2 PHE A 30 11.317 17.603 -20.683 1.00 3.04 C ATOM 471 CZ PHE A 30 11.220 16.635 -19.702 1.00 71.13 C ATOM 0 H PHE A 30 14.994 16.556 -22.823 1.00 44.40 H new ATOM 0 HA PHE A 30 14.377 19.370 -22.485 1.00 11.24 H new ATOM 0 HB2 PHE A 30 15.806 17.354 -20.706 1.00 3.41 H new ATOM 0 HB3 PHE A 30 15.326 18.967 -20.220 1.00 3.41 H new ATOM 0 HD1 PHE A 30 14.492 16.254 -18.999 1.00 41.22 H new ATOM 0 HD2 PHE A 30 12.628 18.840 -21.825 1.00 32.30 H new ATOM 0 HE1 PHE A 30 12.290 15.395 -18.330 1.00 1.41 H new ATOM 0 HE2 PHE A 30 10.424 17.984 -21.157 1.00 3.04 H new ATOM 0 HZ PHE A 30 10.252 16.257 -19.409 1.00 71.13 H new