USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 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 Set 1.1: A 9 HIS : no HD1:sc= -0.216 X(o=-0.22,f=-0.025) USER MOD Set 1.2: A 13 THR OG1 : rot -150:sc= 0 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 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.319 F(o=-2.3,f=-0.32) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.0633 X(o=-0.063,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.423 0.233 0.062 1.00 73.35 N ATOM 2 CA GLY A 1 2.173 0.262 -1.180 1.00 61.12 C ATOM 3 C GLY A 1 2.889 -1.046 -1.456 1.00 54.31 C ATOM 4 O GLY A 1 3.860 -1.384 -0.780 1.00 63.01 O ATOM 0 H1 GLY A 1 0.952 1.149 0.205 1.00 73.35 H new ATOM 0 H2 GLY A 1 0.708 -0.521 0.018 1.00 73.35 H new ATOM 0 H3 GLY A 1 2.071 0.049 0.855 1.00 73.35 H new ATOM 0 HA2 GLY A 1 1.496 0.483 -2.005 1.00 61.12 H new ATOM 0 HA3 GLY A 1 2.903 1.071 -1.141 1.00 61.12 H new ATOM 10 N ASP A 2 2.407 -1.783 -2.450 1.00 70.34 N ATOM 11 CA ASP A 2 3.007 -3.061 -2.814 1.00 63.55 C ATOM 12 C ASP A 2 3.063 -3.224 -4.330 1.00 40.53 C ATOM 13 O ASP A 2 4.138 -3.187 -4.928 1.00 72.33 O ATOM 14 CB ASP A 2 2.217 -4.215 -2.194 1.00 64.25 C ATOM 15 CG ASP A 2 2.941 -4.848 -1.022 1.00 12.21 C ATOM 16 OD1 ASP A 2 3.091 -6.088 -1.016 1.00 44.22 O ATOM 17 OD2 ASP A 2 3.357 -4.103 -0.110 1.00 61.04 O1- ATOM 0 H ASP A 2 1.603 -1.518 -3.018 1.00 70.34 H new ATOM 0 HA ASP A 2 4.026 -3.079 -2.427 1.00 63.55 H new ATOM 0 HB2 ASP A 2 1.245 -3.849 -1.862 1.00 64.25 H new ATOM 0 HB3 ASP A 2 2.030 -4.973 -2.954 1.00 64.25 H new ATOM 22 N GLU A 3 1.898 -3.403 -4.945 1.00 32.35 N ATOM 23 CA GLU A 3 1.815 -3.573 -6.390 1.00 64.34 C ATOM 24 C GLU A 3 1.996 -2.238 -7.106 1.00 52.24 C ATOM 25 O GLU A 3 2.378 -2.195 -8.276 1.00 31.11 O ATOM 26 CB GLU A 3 0.472 -4.195 -6.777 1.00 52.45 C ATOM 27 CG GLU A 3 0.147 -5.467 -6.014 1.00 20.25 C ATOM 28 CD GLU A 3 -1.159 -6.097 -6.458 1.00 21.04 C ATOM 29 OE1 GLU A 3 -1.222 -7.342 -6.529 1.00 71.40 O ATOM 30 OE2 GLU A 3 -2.117 -5.346 -6.734 1.00 10.52 O1- ATOM 0 H GLU A 3 0.999 -3.434 -4.464 1.00 32.35 H new ATOM 0 HA GLU A 3 2.618 -4.242 -6.698 1.00 64.34 H new ATOM 0 HB2 GLU A 3 -0.320 -3.466 -6.604 1.00 52.45 H new ATOM 0 HB3 GLU A 3 0.477 -4.413 -7.845 1.00 52.45 H new ATOM 0 HG2 GLU A 3 0.956 -6.184 -6.150 1.00 20.25 H new ATOM 0 HG3 GLU A 3 0.094 -5.244 -4.948 1.00 20.25 H new ATOM 37 N ARG A 4 1.717 -1.150 -6.396 1.00 5.23 N ATOM 38 CA ARG A 4 1.848 0.187 -6.962 1.00 42.14 C ATOM 39 C ARG A 4 3.109 0.875 -6.448 1.00 25.31 C ATOM 40 O ARG A 4 3.386 2.024 -6.790 1.00 40.54 O ATOM 41 CB ARG A 4 0.619 1.031 -6.621 1.00 51.21 C ATOM 42 CG ARG A 4 -0.452 1.011 -7.699 1.00 74.41 C ATOM 43 CD ARG A 4 -1.365 -0.197 -7.555 1.00 20.24 C ATOM 44 NE ARG A 4 -2.174 -0.130 -6.341 1.00 14.41 N ATOM 45 CZ ARG A 4 -3.221 0.677 -6.199 1.00 64.53 C ATOM 46 NH1 ARG A 4 -3.583 1.479 -7.191 1.00 25.12 N1+ ATOM 47 NH2 ARG A 4 -3.908 0.681 -5.064 1.00 64.20 N ATOM 0 H ARG A 4 1.399 -1.168 -5.427 1.00 5.23 H new ATOM 0 HA ARG A 4 1.924 0.089 -8.045 1.00 42.14 H new ATOM 0 HB2 ARG A 4 0.189 0.670 -5.687 1.00 51.21 H new ATOM 0 HB3 ARG A 4 0.932 2.061 -6.451 1.00 51.21 H new ATOM 0 HG2 ARG A 4 -1.044 1.925 -7.642 1.00 74.41 H new ATOM 0 HG3 ARG A 4 0.019 0.997 -8.682 1.00 74.41 H new ATOM 0 HD2 ARG A 4 -2.020 -0.262 -8.424 1.00 20.24 H new ATOM 0 HD3 ARG A 4 -0.764 -1.106 -7.540 1.00 20.24 H new ATOM 0 HE ARG A 4 -1.922 -0.735 -5.560 1.00 14.41 H new ATOM 0 HH11 ARG A 4 -3.058 1.478 -8.065 1.00 25.12 H new ATOM 0 HH12 ARG A 4 -4.387 2.097 -7.080 1.00 25.12 H new ATOM 0 HH21 ARG A 4 -3.633 0.065 -4.299 1.00 64.20 H new ATOM 0 HH22 ARG A 4 -4.711 1.301 -4.956 1.00 64.20 H new ATOM 61 N PHE A 5 3.871 0.163 -5.623 1.00 54.12 N ATOM 62 CA PHE A 5 5.102 0.705 -5.061 1.00 21.34 C ATOM 63 C PHE A 5 6.306 -0.135 -5.478 1.00 0.21 C ATOM 64 O PHE A 5 7.432 0.361 -5.538 1.00 34.24 O ATOM 65 CB PHE A 5 5.009 0.760 -3.534 1.00 44.33 C ATOM 66 CG PHE A 5 4.398 2.031 -3.017 1.00 30.22 C ATOM 67 CD1 PHE A 5 5.065 2.806 -2.082 1.00 64.12 C ATOM 68 CD2 PHE A 5 3.155 2.450 -3.465 1.00 25.24 C ATOM 69 CE1 PHE A 5 4.506 3.976 -1.604 1.00 72.11 C ATOM 70 CE2 PHE A 5 2.591 3.619 -2.991 1.00 21.15 C ATOM 71 CZ PHE A 5 3.266 4.382 -2.058 1.00 45.33 C ATOM 0 H PHE A 5 3.657 -0.790 -5.329 1.00 54.12 H new ATOM 0 HA PHE A 5 5.235 1.716 -5.447 1.00 21.34 H new ATOM 0 HB2 PHE A 5 4.419 -0.087 -3.183 1.00 44.33 H new ATOM 0 HB3 PHE A 5 6.008 0.649 -3.113 1.00 44.33 H new ATOM 0 HD1 PHE A 5 6.034 2.492 -1.722 1.00 64.12 H new ATOM 0 HD2 PHE A 5 2.621 1.856 -4.193 1.00 25.24 H new ATOM 0 HE1 PHE A 5 5.038 4.572 -0.877 1.00 72.11 H new ATOM 0 HE2 PHE A 5 1.623 3.936 -3.350 1.00 21.15 H new ATOM 0 HZ PHE A 5 2.825 5.294 -1.684 1.00 45.33 H new ATOM 81 N TYR A 6 6.060 -1.408 -5.765 1.00 25.30 N ATOM 82 CA TYR A 6 7.124 -2.319 -6.173 1.00 11.41 C ATOM 83 C TYR A 6 7.170 -2.457 -7.692 1.00 12.04 C ATOM 84 O TYR A 6 8.172 -2.894 -8.256 1.00 70.22 O ATOM 85 CB TYR A 6 6.923 -3.692 -5.530 1.00 74.04 C ATOM 86 CG TYR A 6 6.854 -3.650 -4.021 1.00 14.15 C ATOM 87 CD1 TYR A 6 7.507 -2.655 -3.303 1.00 60.23 C ATOM 88 CD2 TYR A 6 6.136 -4.605 -3.311 1.00 50.12 C ATOM 89 CE1 TYR A 6 7.447 -2.613 -1.924 1.00 4.13 C ATOM 90 CE2 TYR A 6 6.070 -4.570 -1.932 1.00 14.42 C ATOM 91 CZ TYR A 6 6.727 -3.572 -1.243 1.00 1.04 C ATOM 92 OH TYR A 6 6.665 -3.534 0.131 1.00 34.25 O ATOM 0 H TYR A 6 5.134 -1.833 -5.723 1.00 25.30 H new ATOM 0 HA TYR A 6 8.073 -1.903 -5.835 1.00 11.41 H new ATOM 0 HB2 TYR A 6 6.004 -4.133 -5.915 1.00 74.04 H new ATOM 0 HB3 TYR A 6 7.741 -4.347 -5.830 1.00 74.04 H new ATOM 0 HD1 TYR A 6 8.071 -1.902 -3.833 1.00 60.23 H new ATOM 0 HD2 TYR A 6 5.621 -5.388 -3.847 1.00 50.12 H new ATOM 0 HE1 TYR A 6 7.961 -1.833 -1.382 1.00 4.13 H new ATOM 0 HE2 TYR A 6 5.507 -5.320 -1.396 1.00 14.42 H new ATOM 0 HH TYR A 6 6.117 -4.279 0.454 1.00 34.25 H new ATOM 102 N ALA A 7 6.077 -2.080 -8.347 1.00 34.22 N ATOM 103 CA ALA A 7 5.991 -2.159 -9.800 1.00 24.53 C ATOM 104 C ALA A 7 5.796 -0.778 -10.414 1.00 43.34 C ATOM 105 O ALA A 7 6.124 -0.555 -11.580 1.00 34.45 O ATOM 106 CB ALA A 7 4.858 -3.087 -10.212 1.00 64.51 C ATOM 0 H ALA A 7 5.238 -1.717 -7.894 1.00 34.22 H new ATOM 0 HA ALA A 7 6.932 -2.564 -10.173 1.00 24.53 H new ATOM 0 HB1 ALA A 7 4.805 -3.136 -11.300 1.00 64.51 H new ATOM 0 HB2 ALA A 7 5.041 -4.084 -9.812 1.00 64.51 H new ATOM 0 HB3 ALA A 7 3.915 -2.706 -9.820 1.00 64.51 H new ATOM 112 N GLU A 8 5.260 0.147 -9.623 1.00 64.34 N ATOM 113 CA GLU A 8 5.020 1.506 -10.092 1.00 54.24 C ATOM 114 C GLU A 8 6.074 2.465 -9.546 1.00 71.24 C ATOM 115 O GLU A 8 6.158 3.619 -9.968 1.00 72.21 O ATOM 116 CB GLU A 8 3.624 1.974 -9.675 1.00 31.14 C ATOM 117 CG GLU A 8 2.646 2.081 -10.833 1.00 0.44 C ATOM 118 CD GLU A 8 2.943 3.260 -11.739 1.00 54.31 C ATOM 119 OE1 GLU A 8 3.003 3.061 -12.970 1.00 71.55 O ATOM 120 OE2 GLU A 8 3.115 4.382 -11.218 1.00 35.22 O1- ATOM 0 H GLU A 8 4.984 -0.020 -8.655 1.00 64.34 H new ATOM 0 HA GLU A 8 5.085 1.504 -11.180 1.00 54.24 H new ATOM 0 HB2 GLU A 8 3.224 1.281 -8.935 1.00 31.14 H new ATOM 0 HB3 GLU A 8 3.706 2.946 -9.189 1.00 31.14 H new ATOM 0 HG2 GLU A 8 2.678 1.161 -11.417 1.00 0.44 H new ATOM 0 HG3 GLU A 8 1.633 2.175 -10.441 1.00 0.44 H new ATOM 127 N HIS A 9 6.877 1.979 -8.605 1.00 74.40 N ATOM 128 CA HIS A 9 7.926 2.792 -8.000 1.00 73.41 C ATOM 129 C HIS A 9 9.272 2.076 -8.063 1.00 33.15 C ATOM 130 O HIS A 9 10.225 2.464 -7.385 1.00 72.43 O ATOM 131 CB HIS A 9 7.575 3.117 -6.548 1.00 33.31 C ATOM 132 CG HIS A 9 7.805 4.551 -6.183 1.00 22.24 C ATOM 133 ND1 HIS A 9 7.162 5.173 -5.133 1.00 63.13 N ATOM 134 CD2 HIS A 9 8.615 5.485 -6.733 1.00 2.32 C ATOM 135 CE1 HIS A 9 7.565 6.428 -5.055 1.00 5.50 C ATOM 136 NE2 HIS A 9 8.448 6.643 -6.014 1.00 53.42 N ATOM 0 H HIS A 9 6.821 1.026 -8.245 1.00 74.40 H new ATOM 0 HA HIS A 9 8.002 3.722 -8.564 1.00 73.41 H new ATOM 0 HB2 HIS A 9 6.528 2.869 -6.372 1.00 33.31 H new ATOM 0 HB3 HIS A 9 8.168 2.483 -5.889 1.00 33.31 H new ATOM 0 HD2 HIS A 9 9.271 5.346 -7.580 1.00 2.32 H new ATOM 0 HE1 HIS A 9 7.230 7.155 -4.330 1.00 5.50 H new ATOM 0 HE2 HIS A 9 8.928 7.526 -6.191 1.00 53.42 H new ATOM 144 N LEU A 10 9.343 1.030 -8.878 1.00 74.30 N ATOM 145 CA LEU A 10 10.572 0.258 -9.028 1.00 53.40 C ATOM 146 C LEU A 10 10.913 0.058 -10.501 1.00 55.13 C ATOM 147 O LEU A 10 12.067 0.194 -10.905 1.00 51.43 O ATOM 148 CB LEU A 10 10.433 -1.099 -8.336 1.00 3.42 C ATOM 149 CG LEU A 10 11.721 -1.697 -7.769 1.00 60.51 C ATOM 150 CD1 LEU A 10 12.717 -1.975 -8.885 1.00 33.04 C ATOM 151 CD2 LEU A 10 12.329 -0.768 -6.728 1.00 75.14 C ATOM 0 H LEU A 10 8.564 0.696 -9.446 1.00 74.30 H new ATOM 0 HA LEU A 10 11.382 0.817 -8.559 1.00 53.40 H new ATOM 0 HB2 LEU A 10 9.714 -0.998 -7.523 1.00 3.42 H new ATOM 0 HB3 LEU A 10 10.010 -1.807 -9.049 1.00 3.42 H new ATOM 0 HG LEU A 10 11.477 -2.642 -7.284 1.00 60.51 H new ATOM 0 HD11 LEU A 10 13.627 -2.400 -8.463 1.00 33.04 H new ATOM 0 HD12 LEU A 10 12.282 -2.680 -9.594 1.00 33.04 H new ATOM 0 HD13 LEU A 10 12.956 -1.044 -9.400 1.00 33.04 H new ATOM 0 HD21 LEU A 10 13.245 -1.211 -6.336 1.00 75.14 H new ATOM 0 HD22 LEU A 10 12.558 0.193 -7.188 1.00 75.14 H new ATOM 0 HD23 LEU A 10 11.620 -0.620 -5.914 1.00 75.14 H new ATOM 163 N MET A 11 9.900 -0.264 -11.299 1.00 73.01 N ATOM 164 CA MET A 11 10.092 -0.480 -12.728 1.00 62.24 C ATOM 165 C MET A 11 10.432 0.828 -13.435 1.00 54.23 C ATOM 166 O MET A 11 11.492 0.976 -14.043 1.00 40.21 O ATOM 167 CB MET A 11 8.836 -1.096 -13.347 1.00 34.25 C ATOM 168 CG MET A 11 9.071 -2.465 -13.964 1.00 74.11 C ATOM 169 SD MET A 11 9.100 -3.785 -12.736 1.00 71.34 S ATOM 170 CE MET A 11 9.963 -5.069 -13.640 1.00 12.22 C ATOM 0 H MET A 11 8.938 -0.381 -10.980 1.00 73.01 H new ATOM 0 HA MET A 11 10.926 -1.170 -12.856 1.00 62.24 H new ATOM 0 HB2 MET A 11 8.066 -1.180 -12.580 1.00 34.25 H new ATOM 0 HB3 MET A 11 8.451 -0.423 -14.113 1.00 34.25 H new ATOM 0 HG2 MET A 11 8.287 -2.670 -14.693 1.00 74.11 H new ATOM 0 HG3 MET A 11 10.017 -2.457 -14.506 1.00 74.11 H new ATOM 0 HE1 MET A 11 10.060 -5.954 -13.011 1.00 12.22 H new ATOM 0 HE2 MET A 11 9.401 -5.322 -14.539 1.00 12.22 H new ATOM 0 HE3 MET A 11 10.954 -4.713 -13.921 1.00 12.22 H new ATOM 180 N PRO A 12 9.512 1.801 -13.356 1.00 34.03 N ATOM 181 CA PRO A 12 9.692 3.114 -13.982 1.00 13.11 C ATOM 182 C PRO A 12 10.770 3.943 -13.292 1.00 33.45 C ATOM 183 O PRO A 12 11.151 5.010 -13.773 1.00 12.44 O ATOM 184 CB PRO A 12 8.321 3.776 -13.818 1.00 4.31 C ATOM 185 CG PRO A 12 7.718 3.110 -12.630 1.00 24.22 C ATOM 186 CD PRO A 12 8.225 1.694 -12.648 1.00 12.13 C ATOM 0 HA PRO A 12 10.019 3.030 -15.018 1.00 13.11 H new ATOM 0 HB2 PRO A 12 8.416 4.851 -13.663 1.00 4.31 H new ATOM 0 HB3 PRO A 12 7.705 3.635 -14.706 1.00 4.31 H new ATOM 0 HG2 PRO A 12 8.008 3.617 -11.709 1.00 24.22 H new ATOM 0 HG3 PRO A 12 6.629 3.136 -12.679 1.00 24.22 H new ATOM 0 HD2 PRO A 12 8.353 1.300 -11.640 1.00 12.13 H new ATOM 0 HD3 PRO A 12 7.536 1.027 -13.166 1.00 12.13 H new ATOM 194 N THR A 13 11.259 3.444 -12.160 1.00 43.14 N ATOM 195 CA THR A 13 12.293 4.138 -11.404 1.00 5.33 C ATOM 196 C THR A 13 13.670 3.545 -11.682 1.00 11.31 C ATOM 197 O THR A 13 14.615 4.267 -12.002 1.00 3.22 O ATOM 198 CB THR A 13 12.018 4.078 -9.889 1.00 54.25 C ATOM 199 OG1 THR A 13 10.860 4.859 -9.571 1.00 62.20 O ATOM 200 CG2 THR A 13 13.213 4.590 -9.101 1.00 5.12 C ATOM 0 H THR A 13 10.955 2.562 -11.748 1.00 43.14 H new ATOM 0 HA THR A 13 12.276 5.178 -11.728 1.00 5.33 H new ATOM 0 HB THR A 13 11.842 3.038 -9.615 1.00 54.25 H new ATOM 0 HG1 THR A 13 10.945 5.215 -8.662 1.00 62.20 H new ATOM 0 HG21 THR A 13 12.995 4.538 -8.034 1.00 5.12 H new ATOM 0 HG22 THR A 13 14.086 3.976 -9.323 1.00 5.12 H new ATOM 0 HG23 THR A 13 13.417 5.624 -9.380 1.00 5.12 H new ATOM 208 N LEU A 14 13.777 2.227 -11.559 1.00 74.10 N ATOM 209 CA LEU A 14 15.039 1.536 -11.800 1.00 34.44 C ATOM 210 C LEU A 14 15.252 1.295 -13.291 1.00 31.44 C ATOM 211 O LEU A 14 16.385 1.155 -13.750 1.00 30.42 O ATOM 212 CB LEU A 14 15.065 0.204 -11.047 1.00 51.02 C ATOM 213 CG LEU A 14 16.400 -0.180 -10.409 1.00 2.01 C ATOM 214 CD1 LEU A 14 16.490 0.364 -8.991 1.00 61.54 C ATOM 215 CD2 LEU A 14 16.579 -1.691 -10.415 1.00 23.10 C ATOM 0 H LEU A 14 13.005 1.615 -11.294 1.00 74.10 H new ATOM 0 HA LEU A 14 15.848 2.169 -11.434 1.00 34.44 H new ATOM 0 HB2 LEU A 14 14.307 0.237 -10.264 1.00 51.02 H new ATOM 0 HB3 LEU A 14 14.775 -0.587 -11.738 1.00 51.02 H new ATOM 0 HG LEU A 14 17.203 0.263 -10.998 1.00 2.01 H new ATOM 0 HD11 LEU A 14 17.447 0.081 -8.553 1.00 61.54 H new ATOM 0 HD12 LEU A 14 16.408 1.451 -9.012 1.00 61.54 H new ATOM 0 HD13 LEU A 14 15.680 -0.049 -8.391 1.00 61.54 H new ATOM 0 HD21 LEU A 14 17.535 -1.946 -9.957 1.00 23.10 H new ATOM 0 HD22 LEU A 14 15.771 -2.155 -9.850 1.00 23.10 H new ATOM 0 HD23 LEU A 14 16.560 -2.056 -11.442 1.00 23.10 H new ATOM 227 N GLN A 15 14.155 1.250 -14.040 1.00 63.23 N ATOM 228 CA GLN A 15 14.223 1.028 -15.480 1.00 24.32 C ATOM 229 C GLN A 15 13.389 2.060 -16.230 1.00 12.50 C ATOM 230 O GLN A 15 12.682 1.730 -17.181 1.00 62.03 O ATOM 231 CB GLN A 15 13.740 -0.383 -15.823 1.00 2.51 C ATOM 232 CG GLN A 15 14.642 -1.482 -15.286 1.00 62.11 C ATOM 233 CD GLN A 15 13.955 -2.345 -14.247 1.00 32.34 C ATOM 234 OE1 GLN A 15 13.274 -1.706 -13.302 1.00 25.34 O flip ATOM 235 NE2 GLN A 15 14.034 -3.573 -14.292 1.00 64.32 N flip ATOM 0 H GLN A 15 13.210 1.364 -13.674 1.00 63.23 H new ATOM 0 HA GLN A 15 15.263 1.134 -15.790 1.00 24.32 H new ATOM 0 HB2 GLN A 15 12.735 -0.521 -15.423 1.00 2.51 H new ATOM 0 HB3 GLN A 15 13.668 -0.480 -16.906 1.00 2.51 H new ATOM 0 HG2 GLN A 15 14.974 -2.110 -16.112 1.00 62.11 H new ATOM 0 HG3 GLN A 15 15.534 -1.033 -14.848 1.00 62.11 H new ATOM 0 HE21 GLN A 15 14.568 -4.023 -15.036 1.00 64.32 H new ATOM 0 HE22 GLN A 15 13.566 -4.140 -13.586 1.00 64.32 H new ATOM 244 N GLY A 16 13.475 3.314 -15.794 1.00 64.24 N ATOM 245 CA GLY A 16 12.721 4.376 -16.435 1.00 23.51 C ATOM 246 C GLY A 16 13.273 5.751 -16.117 1.00 52.33 C ATOM 247 O GLY A 16 13.252 6.647 -16.963 1.00 23.03 O ATOM 0 H GLY A 16 14.053 3.613 -15.009 1.00 64.24 H new ATOM 0 HA2 GLY A 16 12.731 4.224 -17.514 1.00 23.51 H new ATOM 0 HA3 GLY A 16 11.680 4.323 -16.115 1.00 23.51 H new ATOM 270 N LEU A 18 16.280 6.313 -15.593 1.00 23.22 N ATOM 271 CA LEU A 18 17.648 6.329 -16.099 1.00 43.34 C ATOM 272 C LEU A 18 17.839 5.278 -17.188 1.00 35.10 C ATOM 273 O LEU A 18 18.943 4.774 -17.392 1.00 21.11 O ATOM 274 CB LEU A 18 18.638 6.084 -14.959 1.00 42.43 C ATOM 275 CG LEU A 18 18.119 5.250 -13.787 1.00 44.44 C ATOM 276 CD1 LEU A 18 17.778 3.841 -14.245 1.00 74.02 C ATOM 277 CD2 LEU A 18 19.145 5.214 -12.663 1.00 54.14 C ATOM 0 HA LEU A 18 17.837 7.312 -16.531 1.00 43.34 H new ATOM 0 HB2 LEU A 18 19.518 5.589 -15.369 1.00 42.43 H new ATOM 0 HB3 LEU A 18 18.965 7.050 -14.575 1.00 42.43 H new ATOM 0 HG LEU A 18 17.210 5.717 -13.408 1.00 44.44 H new ATOM 0 HD11 LEU A 18 17.410 3.262 -13.398 1.00 74.02 H new ATOM 0 HD12 LEU A 18 17.008 3.885 -15.016 1.00 74.02 H new ATOM 0 HD13 LEU A 18 18.670 3.364 -14.650 1.00 74.02 H new ATOM 0 HD21 LEU A 18 18.759 4.616 -11.837 1.00 54.14 H new ATOM 0 HD22 LEU A 18 20.071 4.771 -13.030 1.00 54.14 H new ATOM 0 HD23 LEU A 18 19.340 6.229 -12.316 1.00 54.14 H new ATOM 289 N ASP A 19 16.755 4.953 -17.885 1.00 45.34 N ATOM 290 CA ASP A 19 16.804 3.965 -18.956 1.00 74.15 C ATOM 291 C ASP A 19 17.353 4.580 -20.240 1.00 1.34 C ATOM 292 O ASP A 19 17.254 5.785 -20.471 1.00 54.43 O ATOM 293 CB ASP A 19 15.410 3.387 -19.209 1.00 41.22 C ATOM 294 CG ASP A 19 15.270 1.968 -18.696 1.00 61.51 C ATOM 295 OD1 ASP A 19 16.097 1.556 -17.855 1.00 52.00 O ATOM 296 OD2 ASP A 19 14.333 1.268 -19.135 1.00 3.22 O1- ATOM 0 H ASP A 19 15.833 5.359 -17.727 1.00 45.34 H new ATOM 0 HA ASP A 19 17.472 3.162 -18.645 1.00 74.15 H new ATOM 0 HB2 ASP A 19 14.665 4.020 -18.727 1.00 41.22 H new ATOM 0 HB3 ASP A 19 15.201 3.406 -20.279 1.00 41.22 H new ATOM 301 N PRO A 20 17.948 3.735 -21.094 1.00 63.11 N ATOM 302 CA PRO A 20 18.526 4.173 -22.368 1.00 1.30 C ATOM 303 C PRO A 20 17.460 4.594 -23.374 1.00 1.22 C ATOM 304 O PRO A 20 17.775 5.112 -24.445 1.00 31.42 O ATOM 305 CB PRO A 20 19.271 2.932 -22.866 1.00 35.12 C ATOM 306 CG PRO A 20 18.569 1.786 -22.222 1.00 1.10 C ATOM 307 CD PRO A 20 18.103 2.286 -20.883 1.00 35.23 C ATOM 0 HA PRO A 20 19.163 5.049 -22.246 1.00 1.30 H new ATOM 0 HB2 PRO A 20 19.235 2.858 -23.953 1.00 35.12 H new ATOM 0 HB3 PRO A 20 20.323 2.962 -22.583 1.00 35.12 H new ATOM 0 HG2 PRO A 20 17.727 1.453 -22.829 1.00 1.10 H new ATOM 0 HG3 PRO A 20 19.237 0.933 -22.109 1.00 1.10 H new ATOM 0 HD2 PRO A 20 17.163 1.821 -20.585 1.00 35.23 H new ATOM 0 HD3 PRO A 20 18.828 2.070 -20.099 1.00 35.23 H new ATOM 315 N GLU A 21 16.198 4.369 -23.021 1.00 63.00 N ATOM 316 CA GLU A 21 15.086 4.727 -23.894 1.00 23.31 C ATOM 317 C GLU A 21 14.079 5.606 -23.159 1.00 12.21 C ATOM 318 O GLU A 21 13.512 6.534 -23.736 1.00 34.04 O ATOM 319 CB GLU A 21 14.394 3.467 -24.417 1.00 73.40 C ATOM 320 CG GLU A 21 12.881 3.501 -24.278 1.00 40.32 C ATOM 321 CD GLU A 21 12.203 2.347 -24.990 1.00 23.52 C ATOM 322 OE1 GLU A 21 11.217 2.594 -25.714 1.00 54.15 O ATOM 323 OE2 GLU A 21 12.659 1.196 -24.822 1.00 53.13 O1- ATOM 0 H GLU A 21 15.921 3.941 -22.138 1.00 63.00 H new ATOM 0 HA GLU A 21 15.486 5.290 -24.737 1.00 23.31 H new ATOM 0 HB2 GLU A 21 14.651 3.331 -25.468 1.00 73.40 H new ATOM 0 HB3 GLU A 21 14.780 2.601 -23.880 1.00 73.40 H new ATOM 0 HG2 GLU A 21 12.617 3.476 -23.221 1.00 40.32 H new ATOM 0 HG3 GLU A 21 12.504 4.442 -24.679 1.00 40.32 H new ATOM 330 N SER A 22 13.861 5.307 -21.882 1.00 63.42 N ATOM 331 CA SER A 22 12.919 6.066 -21.069 1.00 0.13 C ATOM 332 C SER A 22 13.542 7.376 -20.597 1.00 0.34 C ATOM 333 O SER A 22 12.923 8.436 -20.681 1.00 11.50 O ATOM 334 CB SER A 22 12.471 5.238 -19.863 1.00 75.11 C ATOM 335 OG SER A 22 11.105 4.875 -19.973 1.00 62.23 O ATOM 0 H SER A 22 14.324 4.544 -21.388 1.00 63.42 H new ATOM 0 HA SER A 22 12.050 6.298 -21.685 1.00 0.13 H new ATOM 0 HB2 SER A 22 13.084 4.340 -19.786 1.00 75.11 H new ATOM 0 HB3 SER A 22 12.626 5.809 -18.948 1.00 75.11 H new ATOM 0 HG SER A 22 10.843 4.345 -19.191 1.00 62.23 H new ATOM 341 N ALA A 23 14.772 7.294 -20.099 1.00 53.12 N ATOM 342 CA ALA A 23 15.480 8.472 -19.614 1.00 51.12 C ATOM 343 C ALA A 23 16.069 9.273 -20.770 1.00 64.13 C ATOM 344 O ALA A 23 16.135 10.502 -20.718 1.00 20.41 O ATOM 345 CB ALA A 23 16.575 8.065 -18.639 1.00 13.40 C ATOM 0 H ALA A 23 15.298 6.424 -20.021 1.00 53.12 H new ATOM 0 HA ALA A 23 14.764 9.108 -19.094 1.00 51.12 H new ATOM 0 HB1 ALA A 23 17.096 8.955 -18.285 1.00 13.40 H new ATOM 0 HB2 ALA A 23 16.132 7.542 -17.791 1.00 13.40 H new ATOM 0 HB3 ALA A 23 17.283 7.406 -19.142 1.00 13.40 H new ATOM 351 N HIS A 24 16.498 8.570 -21.814 1.00 21.54 N ATOM 352 CA HIS A 24 17.083 9.216 -22.983 1.00 24.21 C ATOM 353 C HIS A 24 16.021 9.971 -23.776 1.00 35.45 C ATOM 354 O HIS A 24 16.297 11.015 -24.365 1.00 44.21 O ATOM 355 CB HIS A 24 17.763 8.179 -23.878 1.00 4.22 C ATOM 356 CG HIS A 24 17.516 8.395 -25.339 1.00 43.31 C ATOM 357 ND1 HIS A 24 18.323 9.186 -26.130 1.00 12.11 N ATOM 358 CD2 HIS A 24 16.546 7.917 -26.153 1.00 64.12 C ATOM 359 CE1 HIS A 24 17.859 9.186 -27.367 1.00 12.42 C ATOM 360 NE2 HIS A 24 16.782 8.423 -27.408 1.00 15.32 N ATOM 0 H HIS A 24 16.451 7.553 -21.874 1.00 21.54 H new ATOM 0 HA HIS A 24 17.829 9.931 -22.636 1.00 24.21 H new ATOM 0 HB2 HIS A 24 18.837 8.199 -23.693 1.00 4.22 H new ATOM 0 HB3 HIS A 24 17.411 7.185 -23.601 1.00 4.22 H new ATOM 0 HD2 HIS A 24 15.737 7.260 -25.869 1.00 64.12 H new ATOM 0 HE1 HIS A 24 18.288 9.719 -28.203 1.00 12.42 H new ATOM 0 HE2 HIS A 24 16.217 8.239 -28.237 1.00 15.32 H new ATOM 368 N ARG A 25 14.805 9.434 -23.785 1.00 54.34 N ATOM 369 CA ARG A 25 13.701 10.056 -24.507 1.00 42.15 C ATOM 370 C ARG A 25 13.228 11.319 -23.794 1.00 14.00 C ATOM 371 O ARG A 25 12.966 12.342 -24.428 1.00 51.10 O ATOM 372 CB ARG A 25 12.539 9.072 -24.651 1.00 14.12 C ATOM 373 CG ARG A 25 11.339 9.649 -25.385 1.00 2.23 C ATOM 374 CD ARG A 25 10.031 9.187 -24.763 1.00 75.13 C ATOM 375 NE ARG A 25 9.906 7.732 -24.768 1.00 24.21 N ATOM 376 CZ ARG A 25 8.747 7.093 -24.661 1.00 32.24 C ATOM 377 NH1 ARG A 25 7.618 7.777 -24.541 1.00 55.25 N1+ ATOM 378 NH2 ARG A 25 8.715 5.766 -24.673 1.00 2.31 N ATOM 0 H ARG A 25 14.559 8.570 -23.301 1.00 54.34 H new ATOM 0 HA ARG A 25 14.058 10.332 -25.499 1.00 42.15 H new ATOM 0 HB2 ARG A 25 12.888 8.186 -25.182 1.00 14.12 H new ATOM 0 HB3 ARG A 25 12.225 8.746 -23.659 1.00 14.12 H new ATOM 0 HG2 ARG A 25 11.388 10.738 -25.365 1.00 2.23 H new ATOM 0 HG3 ARG A 25 11.372 9.347 -26.432 1.00 2.23 H new ATOM 0 HD2 ARG A 25 9.968 9.553 -23.738 1.00 75.13 H new ATOM 0 HD3 ARG A 25 9.195 9.624 -25.309 1.00 75.13 H new ATOM 0 HE ARG A 25 10.756 7.176 -24.859 1.00 24.21 H new ATOM 0 HH11 ARG A 25 7.638 8.797 -24.531 1.00 55.25 H new ATOM 0 HH12 ARG A 25 6.729 7.284 -24.459 1.00 55.25 H new ATOM 0 HH21 ARG A 25 9.582 5.236 -24.764 1.00 2.31 H new ATOM 0 HH22 ARG A 25 7.824 5.277 -24.591 1.00 2.31 H new ATOM 392 N LEU A 26 13.119 11.240 -22.472 1.00 43.14 N ATOM 393 CA LEU A 26 12.678 12.377 -21.672 1.00 33.23 C ATOM 394 C LEU A 26 13.800 13.397 -21.509 1.00 20.24 C ATOM 395 O LEU A 26 13.556 14.552 -21.162 1.00 45.35 O ATOM 396 CB LEU A 26 12.200 11.903 -20.298 1.00 11.21 C ATOM 397 CG LEU A 26 10.812 12.380 -19.869 1.00 74.52 C ATOM 398 CD1 LEU A 26 10.337 11.610 -18.646 1.00 44.11 C ATOM 399 CD2 LEU A 26 10.824 13.875 -19.589 1.00 12.21 C ATOM 0 H LEU A 26 13.330 10.401 -21.932 1.00 43.14 H new ATOM 0 HA LEU A 26 11.850 12.857 -22.193 1.00 33.23 H new ATOM 0 HB2 LEU A 26 12.206 10.813 -20.289 1.00 11.21 H new ATOM 0 HB3 LEU A 26 12.922 12.232 -19.551 1.00 11.21 H new ATOM 0 HG LEU A 26 10.116 12.190 -20.686 1.00 74.52 H new ATOM 0 HD11 LEU A 26 9.348 11.963 -18.355 1.00 44.11 H new ATOM 0 HD12 LEU A 26 10.288 10.547 -18.882 1.00 44.11 H new ATOM 0 HD13 LEU A 26 11.035 11.767 -17.823 1.00 44.11 H new ATOM 0 HD21 LEU A 26 9.828 14.196 -19.285 1.00 12.21 H new ATOM 0 HD22 LEU A 26 11.534 14.090 -18.790 1.00 12.21 H new ATOM 0 HD23 LEU A 26 11.119 14.412 -20.491 1.00 12.21 H new ATOM 411 N ALA A 27 15.030 12.962 -21.763 1.00 33.55 N ATOM 412 CA ALA A 27 16.189 13.837 -21.648 1.00 1.52 C ATOM 413 C ALA A 27 16.500 14.514 -22.979 1.00 12.14 C ATOM 414 O ALA A 27 16.662 15.733 -23.044 1.00 74.32 O ATOM 415 CB ALA A 27 17.397 13.053 -21.158 1.00 20.22 C ATOM 0 H ALA A 27 15.249 12.008 -22.050 1.00 33.55 H new ATOM 0 HA ALA A 27 15.955 14.614 -20.920 1.00 1.52 H new ATOM 0 HB1 ALA A 27 18.255 13.720 -21.077 1.00 20.22 H new ATOM 0 HB2 ALA A 27 17.179 12.622 -20.181 1.00 20.22 H new ATOM 0 HB3 ALA A 27 17.624 12.254 -21.865 1.00 20.22 H new ATOM 421 N VAL A 28 16.583 13.716 -24.038 1.00 73.41 N ATOM 422 CA VAL A 28 16.875 14.237 -25.368 1.00 4.43 C ATOM 423 C VAL A 28 15.926 15.372 -25.734 1.00 12.51 C ATOM 424 O VAL A 28 16.309 16.319 -26.422 1.00 22.40 O ATOM 425 CB VAL A 28 16.776 13.134 -26.438 1.00 3.30 C ATOM 426 CG1 VAL A 28 15.345 12.634 -26.559 1.00 13.51 C ATOM 427 CG2 VAL A 28 17.286 13.644 -27.777 1.00 45.42 C ATOM 0 H VAL A 28 16.452 12.705 -24.001 1.00 73.41 H new ATOM 0 HA VAL A 28 17.897 14.616 -25.342 1.00 4.43 H new ATOM 0 HB VAL A 28 17.403 12.297 -26.131 1.00 3.30 H new ATOM 0 HG11 VAL A 28 15.295 11.855 -27.320 1.00 13.51 H new ATOM 0 HG12 VAL A 28 15.019 12.227 -25.601 1.00 13.51 H new ATOM 0 HG13 VAL A 28 14.694 13.461 -26.843 1.00 13.51 H new ATOM 0 HG21 VAL A 28 17.209 12.852 -28.521 1.00 45.42 H new ATOM 0 HG22 VAL A 28 16.687 14.498 -28.093 1.00 45.42 H new ATOM 0 HG23 VAL A 28 18.328 13.948 -27.678 1.00 45.42 H new ATOM 437 N ARG A 29 14.685 15.272 -25.269 1.00 72.41 N ATOM 438 CA ARG A 29 13.679 16.289 -25.549 1.00 50.04 C ATOM 439 C ARG A 29 14.037 17.608 -24.871 1.00 55.43 C ATOM 440 O ARG A 29 13.827 18.684 -25.433 1.00 35.14 O ATOM 441 CB ARG A 29 12.302 15.818 -25.079 1.00 14.23 C ATOM 442 CG ARG A 29 12.279 15.351 -23.633 1.00 22.44 C ATOM 443 CD ARG A 29 10.866 15.027 -23.173 1.00 40.35 C ATOM 444 NE ARG A 29 10.016 16.215 -23.140 1.00 24.34 N ATOM 445 CZ ARG A 29 8.853 16.268 -22.501 1.00 73.33 C ATOM 446 NH1 ARG A 29 8.403 15.206 -21.847 1.00 32.01 N1+ ATOM 447 NH2 ARG A 29 8.137 17.385 -22.516 1.00 74.34 N ATOM 0 H ARG A 29 14.352 14.496 -24.696 1.00 72.41 H new ATOM 0 HA ARG A 29 13.651 16.450 -26.627 1.00 50.04 H new ATOM 0 HB2 ARG A 29 11.588 16.632 -25.200 1.00 14.23 H new ATOM 0 HB3 ARG A 29 11.968 15.003 -25.721 1.00 14.23 H new ATOM 0 HG2 ARG A 29 12.909 14.468 -23.525 1.00 22.44 H new ATOM 0 HG3 ARG A 29 12.702 16.125 -22.993 1.00 22.44 H new ATOM 0 HD2 ARG A 29 10.428 14.286 -23.842 1.00 40.35 H new ATOM 0 HD3 ARG A 29 10.902 14.579 -22.180 1.00 40.35 H new ATOM 0 HE ARG A 29 10.333 17.049 -23.635 1.00 24.34 H new ATOM 0 HH11 ARG A 29 8.950 14.345 -21.834 1.00 32.01 H new ATOM 0 HH12 ARG A 29 7.509 15.250 -21.357 1.00 32.01 H new ATOM 0 HH21 ARG A 29 8.480 18.204 -23.019 1.00 74.34 H new ATOM 0 HH22 ARG A 29 7.244 17.425 -22.025 1.00 74.34 H new ATOM 461 N PHE A 30 14.577 17.518 -23.661 1.00 2.03 N ATOM 462 CA PHE A 30 14.963 18.704 -22.905 1.00 50.23 C ATOM 463 C PHE A 30 16.340 19.200 -23.337 1.00 52.24 C ATOM 464 O PHE A 30 16.666 20.378 -23.183 1.00 33.33 O ATOM 465 CB PHE A 30 14.965 18.401 -21.405 1.00 41.35 C ATOM 466 CG PHE A 30 13.631 17.951 -20.883 1.00 12.21 C ATOM 467 CD1 PHE A 30 12.456 18.405 -21.462 1.00 25.33 C ATOM 468 CD2 PHE A 30 13.551 17.075 -19.812 1.00 51.15 C ATOM 469 CE1 PHE A 30 11.227 17.992 -20.984 1.00 11.24 C ATOM 470 CE2 PHE A 30 12.324 16.659 -19.330 1.00 64.13 C ATOM 471 CZ PHE A 30 11.161 17.119 -19.916 1.00 30.13 C ATOM 0 H PHE A 30 14.758 16.636 -23.182 1.00 2.03 H new ATOM 0 HA PHE A 30 14.233 19.488 -23.109 1.00 50.23 H new ATOM 0 HB2 PHE A 30 15.706 17.629 -21.199 1.00 41.35 H new ATOM 0 HB3 PHE A 30 15.276 19.294 -20.862 1.00 41.35 H new ATOM 0 HD1 PHE A 30 12.502 19.089 -22.296 1.00 25.33 H new ATOM 0 HD2 PHE A 30 14.457 16.713 -19.349 1.00 51.15 H new ATOM 0 HE1 PHE A 30 10.319 18.352 -21.445 1.00 11.24 H new ATOM 0 HE2 PHE A 30 12.275 15.975 -18.496 1.00 64.13 H new ATOM 0 HZ PHE A 30 10.201 16.796 -19.540 1.00 30.13 H new